4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile (HCID 9843116)

Names & identifiers

Preferred name: 4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile
IUPAC: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile
English name: 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile
Molecular formula: C25H27N3O
Molecular weight: 385.5

Names & synonyms

138401-24-8EC 423-500-4EC 604-075-64'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrileRefChem:505887423-500-4604-075-64'-((2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrileIrbesartan Cyano ImpurityMFCD06658242

Show more names

Irbint-A044'-[(2-Butyl-4-oxo-1Irbesartan AlkylationIrbesartan IMpurity BIrbesartanHydrocarbonIrbesartan Impurity 12

[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-Butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrileCHEMBL332051CyanoIrbesartan4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-Biphenyl]-2-carbonitrile4'-({2-BUTYL-4-OXO-1,3-DIAZASPIRO[4.4]NON-1-EN-3-YL}METHYL)-[1,1'-BIPHENYL]-2-CARBONITRILE4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1'-biphenyl]-2-carbonitrile

Database identifiers

CAS: 138401-24-8
PubChem CID: 9843116
DTXSID: DTXSID20431716
ChEMBL: CHEMBL332051
EC Number: 423-500-4、604-075-6
Nikkaji: J570.366B

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 29
Formal charge: 0
Complexity: 661

Physicochemical properties

Melting point: 95 · 95-97°C
Boiling point: 576.5 · 576.5±60.0 °C(Predicted)
Density: 1.15 · 1.15
vapor pressure: 0 Pa · 0Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline
pka: 2.45 · 2.45±0.20(Predicted)
color: White to Almost white
InChI: InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(CN3C(=O)C4(CCCC4)N=C3CCCC)C=C2)=CC=CC=C1C#N
LogP: 3.7 at · 3.7 at 20℃ and pH7
Surface tension: 72.5 mN/m · 72.5mN/m at 1.025mg/L and 20℃
CAS DataBase Reference: 138401 · 138401-24-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H410
Precautionary statements: 261 · P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P391-P501
Hazard Codes: N
Risk Statements: 50 · 50/53
Safety Statements: 60 · 60-61
RIDADR: 3077 · 3077
HS Code: 2933.29 · 2933.29.4300
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H400 (50%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

Status: Active Update: 14-03-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/12919

Status: Active Update: 29-09-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/10903

Hazard Classes and Categories · 4 items

Aquatic Chronic 1 (100%)

Aquatic Acute 1 (50%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

Safety data

ridadr: 3077
hs_code: 2933.29.4300
risk_code: 50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: N
safety_code: 60-61
Hazard statements: H302+H312+H332-H315-H319-H410
REACH Registrations: Active
Precautionary statements: P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P391-P501

Chemistry & industry

Applications

Uses4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile is a butyldiazaspirononenone derivative used in the preparation of acetylcholinesterase inhibitors. An impurity found in Irbesartan (I751000).