[ CAS No. 1129634-44-1 ] {[proInfo.proName]}

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2D 3D

Structure of 1129634-44-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1129634-44-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1129634-44-1 ]

SDS Specification

Alternatived Products of [ 1129634-44-1 ]

Product Details of [ 1129634-44-1 ]

CAS No. :	1129634-44-1	MDL No. :	MFCD11099673
Formula :	C₁₂H₁₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	241.28	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 1129634-44-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.6
TPSA :	66.84 ?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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.39 mg/ml ; 0.0099 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.78 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	29.3 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Safety of [ 1129634-44-1 ]

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

Application In Synthesis of [ 1129634-44-1 ]

* 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.

Downstream synthetic route of [ 1129634-44-1 ]

[ 1129634-44-1 ] Synthesis Path-Downstream 1~2

1
[ 1129634-44-1 ]
[ 66521-66-2 ]
C₂₁H₂₅N₅O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%		The solution of (S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylicacid (2.0 g, 8.5 mmol) and NMI (2.1 g, 25.5 mmol) in DMF (20 mL), cooled to 0 oC,was added by MsCl (978 mg, 8.5 mmol) dropwise, and kept stirring for 15min. Then <strong>[66521-66-2]4-(pyridin-3-yl)pyrimidin-2-amine</strong> (980 mg, 5.7 mmol) was added,followed by addition of lithium chloride (721 mg, 17.0 mmol). The reaction wasstirred at rt and monitored by TLC. After 48 h, the mixture was diluted by EA,washed by 10% citric acid, and extracted by EA (2x50 mL). The combined organiclayers were washed by saturated Na2CO3 solution and brine.Concentration under reduced pressure gave the crude, which was purified bysilica gel (DCM/MeOH = 100/1 to 30/1) to get the pure product (1.0 g, 44%yield).1H NMR(400 MHz, CDCl3) (two rotomers were observed) delta 9.98 (brs, 0.5H),9.28 (d, J = 2.0 Hz, 1H), 9.06 (brs, 0.5H),8.83-8.70 (m, 2H), 8.42 (d, J = 8.0Hz, 1H), 7.56-7.40 (m, 2H), 4.96-4.60 (m, 1H), 3.65-3.50 (m, 1H), 3.45-3.10 m, 1H),2.50-2.25 (m, 1H), 2.20-2.05 (m, 1H), 1.51 (s, 9H), 0.78-0.54 (s, 4H).
44%		(S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid (2.0 g, 8.5 mmol) was dissolved in DMF (20 mL), followed by the addition of NMI (2.1 g, 25.5 mmol). The mixture was cooled to 0 C, into which MsCl (978 mg, 8.5 mmol) was added dropwise. The mixture was stirred for 15 min. Then 4-(3-pyridyl)pyrimidin-2-amine (980 mg, 5.7 mmol) and lithium chloride (721 mg, 17.0 mmol) were added. After reacting at room temperature for 48 hours under stirring, the reaction mixture was diluted with ethyl acetate, and washed with 10% citric acid aqueous solution. The aqueous phase was extracted with ethyl acetate (2x50 mL). The organic phase was washed with saturated sodium carbonate and sodium chloride. After concentrating under reduced pressure, pure product (1.0g, 44% yield) was obtained by the purification of the crude product through silica gel column (DCM/MeOH = 100/1-30/1). 1H NMR (400 MHz, CDCl3) (two rotomers were observed) delta 9.98 (brs, 0.5H), 9.28 (d, J = 2.0 Hz, 1H), 9.06 (brs, 0.5H), 8.83-8.70 (m, 2H), 8.42 (d, J = 8.0 Hz, 1H), 7.56-7.40 (m, 2H), 4.96-4.60 (m, 1H), 3.65-3.50 (m, 1H), 3.45-3.10 m, 1H), 2.50-2.25 (m, 1H), 2.20-2.05 (m, 1H), 1.51 (s, 9H), 0.78-0.54 (s, 4H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3714 - 3718
[2]Patent: EP3483155,2019,A1 .Location in patent: Paragraph 0077

2
[ 1129634-44-1 ]
[ 66521-66-2 ]
C₁₆H₁₇N₅O*ClH [ No CAS ]

Reference： [1]Patent: EP3483155,2019,A1

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Technical Information

? Acyl Group Substitution ? Arndt-Eistert Homologation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Halogenation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Lawesson's Reagent ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

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Prevention
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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.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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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.
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1129634-44-1 ] {[proInfo.proName]}

Quality Control of [ 1129634-44-1 ]

Related Doc. of [ 1129634-44-1 ]

Product Details of [ 1129634-44-1 ]

Calculated chemistry of [ 1129634-44-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1129634-44-1 ]

Application In Synthesis of [ 1129634-44-1 ]

[ 1129634-44-1 ] Synthesis Path-Downstream 1~2

Technical Information

Similar Product of [ 1129634-44-1 ]

Related Functional Groups of [ 1129634-44-1 ]

Amides

Carboxylic Acids

Related Parent Nucleus of [ 1129634-44-1 ]

Pyrrolidines

Spiroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Similar Product of
[ 1129634-44-1 ]

Related Functional Groups of
[ 1129634-44-1 ]

Related Parent Nucleus of
[ 1129634-44-1 ]