[ CAS No. 2486-70-6 ] {[proInfo.proName]}

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2D 3D

Structure of 2486-70-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2486-70-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2486-70-6 ]

SDS Specification

Alternatived Products of [ 2486-70-6 ]

Product Details of [ 2486-70-6 ]

CAS No. :	2486-70-6	MDL No. :	MFCD00007736
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHFKECPTBZZFBC-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	75598
Synonyms :

Calculated chemistry of [ 2486-70-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.77
TPSA :	63.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.59 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.753 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.5 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 2486-70-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2486-70-6 ]

* 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 [ 2486-70-6 ]
Downstream synthetic route of [ 2486-70-6 ]

[ 2486-70-6 ] Synthesis Path-Upstream 1~3

1
[ 2486-70-6 ]
[ 108-24-7 ]
[ 37901-92-1 ]

Yield	Reaction Conditions	Operation in experiment
93%	Stage #1: With triethylamine In dichloromethane for 0.5 h; Stage #2: at 20℃; for 72 h;	Et3N (25.09 mL, 180 mmol)was added dropwise to 4-amino-3-methylbenzoic acid I (9 g, 60 mmol) dissolved in CH2Cl2 (100 mL) in a 250 mL flask. After 0.5 h, Ac2O was injected slowly. The reaction mixture was vigorously stirred at room temperature for 3 days. The mixture was evaporated to remove the solvent, and the residues were redissolved in 1 M hydrochloric acid (50mL) and water (100 mL). Overnight, light-pink long crystals grew and were filtered off (10.7 mg, 93percent); m.p. 237–239 (lit.11 114–116 °C);IR (KBr cm-1): 3270, 1662, 1522, 1422, 1279; 1H NMR (DMSO-d6): δ12.79 (s, 1H), 9.40 (s, 1H), 7.78 (s, 1H), 7.73 (s, 2H), 2.27 (s, 3H), 2.11(s, 3H); ESI: m/z = 386.7 [M+H]+ (double).

Reference： [1] Journal of Chemical Research, 2015, vol. 39, # 7, p. 407 - 409

2
[ 2486-70-6 ]
[ 37901-92-1 ]

Yield	Reaction Conditions	Operation in experiment
56%	With acetic anhydride; triethylamine In dichloromethane	4-Acetamido-3-methylbenzoic acid To a suspension of 4-amino-3-methylbenzoic acid (60 g, 0.40 mol) in methylene chloride (800 mL) was added triethylamine (121 g, 1.19 mol). The solution became clear. Then, acetic anhydride (81 g, 0.79 mol) was added and the reaction mixture was stirred for 60 h at room temperature. The solvent was evaporated. The residue was diluted with water (400 mL) and extracted with ethyl acetate (3*600 mL). The combined organic extracts were dried over magnesium sulfate, filtered and evaporated to give the title compound as a tan solid (43 g, 56percent yield). ¹H-NMR (d₆-DMSO, 300 MHz) δ 9.36 (s, 1H), 7.77 (s, 1H), 7.10 (s, 2H), 2.27 (s, 3H), 2.10 (s, 3H). LC/MS: t_R=1.22 min, 194 (MH)⁺.

Reference： [1] Patent: US2004/204397, 2004, A1,

3
[ 2486-70-6 ]
[ 180624-25-3 ]

Reference： [1] Journal of Organic Chemistry, 1996, vol. 61, # 17, p. 5804 - 5812

[ 2486-70-6 ] Synthesis Path-Downstream 1~3

1
[ 2486-70-6 ]
[ 40800-65-5 ]

Reference： [1]Helvetica Chimica Acta,1979,vol. 62,p. 271 - 303

2
[ 64-17-5 ]
[ 2486-70-6 ]
[ 40800-65-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With sulfuric acid; for 3h;Reflux;	Step 4-1-1 Ethyl 4-amino-3-methylbenzoate To a suspension of 4-amino-3-methylbenzoic acid (5.00 g, 33.1 mmol) in ethanol (50 ml), concentrated sulfuric acid (5.00 ml) was slowly added. The mixture was heated under reflux for 3 hours. The solvent was distilled off under a reduced pressure. After the volume of the mixture was approximately halved, the mixture was neutralized with a saturated sodium bicarbonate solution. The mixture was subjected to extraction with ethyl acetate, and the extract was dried over anhydrous magnesium sulfate and then concentrated to give the title compound (5.87 g, 99%) as a light-brown solid. 1H-NMR (CDCl3) delta: 7.74 (d, J=2.3 Hz, 1H), 7.72 (d, J=1.9 Hz, 1H), 6.62 (d, J=8.1 Hz, 1H), 4.30 (q, J=7.3 Hz, 2H), 4.00 (brs, 2H), 2.17 (s, 3H), 1.35 (t, J=7.3 Hz, 3H) Mass, m/z: 179 (M+), 134 (base)

Reference： [1]Patent: US2013/79306,2013,A1 .Location in patent: Paragraph 0280; 0281; 0282; 0283

3
[ 2486-70-6 ]
[ 152628-03-0 ]

Reference： [1]Patent: CN103755641,2017,B

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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[ 2486-70-6 ]

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P103	Read label before use
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Code	Phrase
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P211	Do not spray on an open flame or other ignition source.
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
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
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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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
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P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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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.
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P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
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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:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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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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.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H261	In contact with water releases flammable gas
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2486-70-6 ] {[proInfo.proName]}

Quality Control of [ 2486-70-6 ]

Related Doc. of [ 2486-70-6 ]

Product Details of [ 2486-70-6 ]

Calculated chemistry of [ 2486-70-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2486-70-6 ]

Application In Synthesis of [ 2486-70-6 ]

[ 2486-70-6 ] Synthesis Path-Upstream 1~3

[ 2486-70-6 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 2486-70-6 ]

Aryls

Amines

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2486-70-6 ]