1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one

HCID 100278CAS 52099-72-6

기본 정보

표준 SMILES: C=C(C)n1c(=O)[nH]c2ccccc21
InChIKey: XFASJWLBXHWUMW-UHFFFAOYSA-N
분자식: C10H10N2O
평균 분자량: 174.2 g/mol
단동위원소 질량: 174.07931295

이름 및 식별자

우선 이름: 1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one
IUPAC: 3-prop-1-en-2-yl-1H-benzimidazol-2-one
영어명: 1-Isopropenyl-2-benzimidazolidinone
분자식: C10H10N2O
분자량: 174.2

이름 및 동의어

1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-oneEINECS 257-661-5DTXSID90200092NSC 280600RefChem:414428DTXCID90122583257-661-552099-72-61-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one1-Isopropenyl-2-benzimidazolidinone1-isopropenyl-2-benzimidazolone1-(2-Propenyl)-2-benzimidazolidinone

이름 더 보기

IFLAB-BB F0451-0304TIMTEC-BB SBB006406ISOPROPENYL-BENZIMIDFlibanserin Impurity 10Domperidone Impurity 22Domperidone Impurity 33ISOPROPENYL-BENZIMIDAZOLIDINONE-22-BENZIMIDAZOLINONE,1-ISOPROPENYL

1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazole-2-one3-prop-1-en-2-yl-1H-benzimidazol-2-oneMFCD002182531-isopropenyl-1,3-dihydro-2H-1,3-benzimidazol-2-one1-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-methylethenyl)-N-Isopropenyl-2-benzimidazolone1-Isopropenyl-1,3-dihydro-benzoimidazol-2-one

데이터베이스 식별자

CAS: 52099-72-6
PubChem CID: 100278
DTXSID: DTXSID90200092
ChEMBL: CHEMBL1379986
UNII: ZD63KF82QK
EC Number: 257-661-5
Nikkaji: J279.448I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 249

물리화학적 성질

녹는점: 120 · 120-124 °C
끓는 점: 305.17 °C · 305.17°C (rough estimate)
밀도: 1.1455 · 1.1455 (rough estimate)
굴절률: 1.63 · 1.6300 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 11.72 · 11.72±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 약간 크림색
BRN: 140587 · 140587
InChI: InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)
InChIKey: XFASJWLBXHWUMW-UHFFFAOYSA-N
SMILES: C1(=O)N(C(C)=C)C2=CC=CC=C2N1

화학적 성질

Off-White Crystalline Solid

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 2810 6.1/PG 3
HS 번호: 29339980
risk_code: 22-25
hazard_code: Xn,T
safety_code: 22-24/25-45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도1-Isopropenyl-2-benzimidazolidinone serves as a precursor in the synthesis of lead compounds that are evaluated against TPC-806 in human chymase enzyme assays[6].