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

HCID 9843116CAS 138401-24-8

기본 정보

표준 SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
분자식: C25H27N3O
평균 분자량: 385.5 g/mol
단동위원소 질량: 385.21541248

이름 및 식별자

우선 이름: 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
영어명: 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile
분자식: C25H27N3O
분자량: 385.5

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 56.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 29
형식 전하: 0
복잡도: 661

물리화학적 성질

녹는점: 95 · 95-97°C
끓는 점: 576.5 · 576.5±60.0 °C(Predicted)
밀도: 1.15 · 1.15
증기압: 0 Pa · 0Pa at 20℃
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 수정 같은
산도 계수 (pKa): 2.45 · 2.45±0.20(Predicted)
색상: 흰색에서 거의 흰색
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
표면장력: 72.5 mN/m · 72.5mN/m at 1.025mg/L and 20℃

화학적 성질

4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile is WHite Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory Information · 2건

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 · 4건

Aquatic Chronic 1 (100%)

Aquatic Acute 1 (50%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

안전 데이터

ridadr: 3077
HS 번호: 2933.29.4300
risk_code: 50/53
hazard_code: N
safety_code: 60-61

화학 및 산업

응용 분야

용도4'-[(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).