2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[B]thien-2-YL)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

HCID 4656018

Notes Reactions

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Basic information

CAS: 312266-37-8
Standard SMILES: COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC
InChIKey: VPYGBEQKJSBANC-UHFFFAOYSA-N
Molecular formula: C28H28N4O3S
Average molar mass: 500.6 g/mol
Monoisotopic mass: 500.18821194

Names & identifiers

Preferred name: 2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[B]thien-2-YL)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
IUPAC: 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
English name: SALOR-INT L223158-1EA
Molecular formula: C28H28N4O3S
Molecular weight: 500.61

Names & synonyms

312266-37-82-AMINO-1-(3-CYANO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIEN-2-YL)-4-(3,4-DIMETHOXYPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE2-AMINO-1-(3-CYANO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA(B)THIEN-2-YL)-4-(3,4-DIMETHOXYPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:463067648-209-12-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-(3,4-dimethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileOprea1_080482STK757120AKOS001708204AKOS0220136002-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

Show more names

SALOR-INT L223158-1EA3-Quinolinecarbonitrile, 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-(3,4-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-5-oxo-

SR-01000518306SR-01000518306-1

Database identifiers

CAS: 312266-37-8
PubChem CID: 4656018
EC Number: 648-209-1

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 141 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 36
Formal charge: 0
Complexity: 1,050

Physicochemical properties

Boiling point: 782.2 · 782.2±60.0 °C(Predicted)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
pka: 3.25 · 3.25±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Suppliers2 total

西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]

SIGMAALDRICH—

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Compound notes

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