[ CAS No. 1004-76-8 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 1004-76-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1004-76-8 ]

SDS Specification

Alternatived Products of [ 1004-76-8 ]

Product Details of [ 1004-76-8 ]

CAS No. :	1004-76-8	MDL No. :	MFCD00040963
Formula :	C₄H₆N₄OS	Boiling Point :	No data available
Linear Structure Formula :	S(C₄N₂H₂)(O)(NH₂)₂	InChI Key :	QYSWOQHLIDKEOL-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	1201437
Synonyms :		Chemical Name :	5,6-Diamino-4-hydroxy-2-mercaptopyrimidine

Calculated chemistry of [ 1004-76-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.12
TPSA :	136.85 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.5 mg/ml ; 0.0916 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.41 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	55.1 mg/ml ; 0.348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 1004-76-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1004-76-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1004-76-8 ]
Downstream synthetic route of [ 1004-76-8 ]

[ 1004-76-8 ] Synthesis Path-Upstream 1~2

1
[ 100-52-7 ]
[ 1004-76-8 ]
[ 14892-97-8 ]

Yield	Reaction Conditions	Operation in experiment
39%	With acetic acid In N,N-dimethyl-formamide for 3 h; Reflux	Method A. A solution of benzaldehyde (466 mg, 4.4 mmol) in DMF (1.5 mL) and acetic acid (0.5 mL) was added to solid 4,5-diamino-6-hydroxy-2-mercaptopyrimidine (316 mg, 2.0 mmol). The reaction mixture was heated under reflux for 3 hours, then cooled to room temperature, and added slowly to 10 mL of ice water. A yellow solid precipitated out which was collected by vacuum filtration and air dried. The solid was dissolved in 60 mL of chloroform, filtering the chloroform solution to remove insoluble material. The entire chloroform solution was loaded onto a silica gel column packed in dichloromethane. The column was eluted with 2:1 dichloromethane : ethyl acetate, and the first yellow band was collected. The solvent was removed to yield 257 mg (0.77 mmol, 39 percent). ¹H NMR (DMSO) δ 13.42 (br. s, 1H), 12.82 (br.s, 1H), 7.43-7.34 (m, 10H). ¹³C NMR (DMSO) δ 175.7, 158.5, 155.9, 149.1, 147.0, 137.7, 137.1, 129.8 (C-H), 129.7 (C-H), 129.5 (C-H), 128.8 (C-H), 128.3 (C-H), 128.2 (C-H), 127.2. HRMS Calcd for C₁₈H₁₃N₄OS (M+H⁺) 333.0810. Found: 333.0802. IR (Nujol): 3407 (br), 1698, 1633, 1552, 1126, 722, 695, 665. M.P. 200-203 (d.). UV/Vis: λ_max 380 nm, ε = 12,000 M^-1cm^-1.

Reference： [1] Tetrahedron Letters, 2016, vol. 57, # 29, p. 3204 - 3207

2
[ 1004-76-8 ]
[ 134-81-6 ]
[ 14892-97-8 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1945, vol. <5> 12, p. 78,82

[ 1004-76-8 ] Synthesis Path-Downstream 1~1

1
[ 121584-52-9 ]
[ 1004-76-8 ]
C₆₄H₁₀₉N₁₅O₁₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
14%		General procedure: A solution of <strong>[121584-52-9]acetyl-CsA-aldehyde</strong> (compound 1; 10 mg; 8 tmol) and 4,5-diamino-6-hydroxy-2-mercaptopyrimidine (3.2 mg; 18 jtmol) in DMF (1 ml) was stirred at 100 C. overnight. After removal of the solvent in vacuum, acetate hydrolysis, work-up of the reaction mixture and the purification of compound 17 were performed in the same manner as described for compound 14. Yield: 1.5 mg (14%); A solution of <strong>[121584-52-9]acetyl-CsA-aldehyde</strong> (compound 1; 20 mg)and tert-butyl-3-(3,4-diamino-phenyl)-acrylate (50 mg; 0.21mmol) in MeOH (1 ml) was shacked at room temperature tillcompletion of the reaction (control by analytical HPLC).The reaction mixture was cooled at 5 C., 0.2M NaOH (1ml) was added and the reaction mixture was shacked at 5C. till completion of the hydrolysis (control by analytical HPLC). Then, the reaction mixture was acidified with 18% chiorhydric acid (100 pi) and the product was purified by preparative HPLC. Yield: 5 mg (22.2%).

Reference： [1]Patent: US9453051,2016,B2 .Location in patent: Page/Page column 74; 75

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Technical Information

? Acidity of Phenols ? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Halogenation of Phenols ? Hydride Reductions ? Jones Oxidation ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Oxidation of Phenols ? Oxidation States of Sulfur Compounds ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reimer-Tiemann Reaction ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Swern Oxidation ? Ugi Reaction

Historical Records

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P102	Keep out of reach of children.
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P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H220	Extremely flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1004-76-8 ] {[proInfo.proName]}

Quality Control of [ 1004-76-8 ]

Related Doc. of [ 1004-76-8 ]

Product Details of [ 1004-76-8 ]

Calculated chemistry of [ 1004-76-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1004-76-8 ]

Application In Synthesis of [ 1004-76-8 ]

[ 1004-76-8 ] Synthesis Path-Upstream 1~2

[ 1004-76-8 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 1004-76-8 ]

Alcohols

Amines

Related Parent Nucleus of [ 1004-76-8 ]

Thiophenols

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1004-76-8 ]

Related Parent Nucleus of
[ 1004-76-8 ]