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[ CAS No. 76629-11-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

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3d Animation Molecule Structure of 76629-11-3

Chemical Structure| 76629-11-3

Chemical Structure| 76629-11-3

Structure of 76629-11-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 76629-11-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 76629-11-3 ]

SDS Specification

Alternatived Products of [ 76629-11-3 ]

Product Details of [ 76629-11-3 ]

CAS No. :	76629-11-3	MDL No. :	MFCD18915444
Formula :	C₈H₉ClN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGUQXLJLUUWXDE-UHFFFAOYSA-N
M.W :	200.62	Pubchem ID :	12619167
Synonyms :

Calculated chemistry of [ 76629-11-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.94
TPSA :	62.22 Å²

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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.586 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.152 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.264 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 76629-11-3 ]

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 [ 76629-11-3 ]

* 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 [ 76629-11-3 ]
Downstream synthetic route of [ 76629-11-3 ]

[ 76629-11-3 ] Synthesis Path-Upstream 1~1

1
[ 76629-11-3 ]
[ 76629-10-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 6, p. 1225 - 1229
[2] Patent: EP3287441, 2018, A1, . Location in patent: Paragraph 0468

[ 76629-11-3 ] Synthesis Path-Downstream 1~12

1
[ 45644-21-1 ]
[ 140-88-5 ]
[ 76629-11-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

2
[ 76629-11-3 ]
[ 76629-10-2 ]

Yield	Reaction Conditions	Operation in experiment
	With eaton's reagent; at 75.0℃; for 3h;	B) 7-Chloro-2,3-dihydro-1,8-naphthyridin-4(1H)-one A mixture of <strong>[76629-11-3]N-(6-chloropyridin-2-yl)-beta-alanine</strong> (40 g) and Eaton's Reagent (600 mL) was stirred at 75C for 3 hours. The reaction mixture was poured to ice water and basified to pH = 10 with sodium hydroxide, followed by extraction with ethyl acetate. The extract was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, and the residue was purified by silica gel column chromatography (ethyl acetate) to obtain the title compound. MS: [M+H]+ 182.8.

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229
[2]Patent: EP3287441,2018,A1 .Location in patent: Paragraph 0468

3
[ 76629-11-3 ]
[ 76629-03-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

4
[ 76629-11-3 ]
[ 76628-98-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

5
[ 76629-11-3 ]
[ 76629-04-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

6
[ 76629-11-3 ]
[ 76629-06-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

7
[ 76629-11-3 ]
[ 76628-99-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

8
[ 76629-11-3 ]
[ 76629-01-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 1225 - 1229

9
[ 45644-21-1 ]
[ 292638-85-8 ]
[ 76629-11-3 ]

Yield	Reaction Conditions	Operation in experiment
60 g		A) N-(6-Chloropyridin-2-yl)-beta-alanine A mixture of 2-amino-6-chloropyridine (100 g), methyl acrylate methyl acrylate (117 g) and acetic acid (34 mL) was stirred at 120C for 72 hours. The reaction was cooled to room temperature. Then, a 6 N aqueous sodium hydroxide solution (375 mL) was added thereto, and the mixture was stirred under conditions of heating to reflux for 5 hours. The reaction mixture was cooled to room temperature, and then, unreacted 2-amino-6-chloropyridine starting material was extracted with diethyl ether. The remaining aqueous layer was adjusted to pH = 4 to 5 with 3 N hydrochloric acid, and the precipitate was collected by filtration. The solid collected by filtration was dissolved in ethyl acetate, washed with saturated brine and dried over anhydrous sodium sulfate. Then, the solvent was distilled off under reduced pressure to obtain the title compound (60 g). 1HNMR (300 MHz, MeOD) delta 2.58 (2H, t, J = 6.8 Hz), 3.54 (2H, t, J = 6.8 Hz), 6.38 (1H, dd, J = 8.4, 0.6 Hz), 6.49 (1H, dd, J = 7.2, 0.6 Hz), 7.33 (1H, dd, J = 8.4, 7.4 Hz).

Reference： [1]Patent: EP3287441,2018,A1 .Location in patent: Paragraph 0467

10
[ 76629-11-3 ]
7-chloro-1-(3,4-dimethoxybenzoyl)-2,3-dihydro-1,8-naphthyridin-4(1H)-one trifluoroacetic acid salt [ No CAS ]

Reference： [1]Patent: EP3287441,2018,A1

11
[ 76629-11-3 ]
(4-amino-7-chloro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)(3,4-dimethoxyphenyl)methanone [ No CAS ]

Reference： [1]Patent: EP3287441,2018,A1

12
[ 76629-11-3 ]
2-chloro-N-(7-chloro-1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)benzamide [ No CAS ]

Reference： [1]Patent: EP3287441,2018,A1

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Code	Phrase
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Response
Code	Phrase
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P321
P322
P330	Rinse mouth.
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P378
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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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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.
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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.
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P411
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H402	Harmful to aquatic life
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