CAS 81918-01-6 Diethyl (4-chlorobenzamido)propanedioate (HCID 13540809)

기본 정보

CAS: 81918-01-6
표준 SMILES: CCOC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIKey: KTKBMOLVXVIHQA-UHFFFAOYSA-N
분자식: C14H16ClNO5
평균 분자량: 313.73 g/mol
단동위원소 질량: 313.0717003

이름 및 식별자

우선 이름: Diethyl (4-chlorobenzamido)propanedioate
IUPAC: diethyl 2-[(4-chlorobenzoyl)amino]propanedioate
현지명: 디에틸2-[4-(클로로벤조일)아미노]말로네이트
영어명: Diethyl 2-[4-(chlorobenzoyl)amino]Malonate
분자식: C14H16ClNO5
분자량: 313.73

이름 및 동의어

81918-01-6Diethyl (4-chlorobenzamido)propanedioateDTXSID90543274RefChem:337678DTXCID30494059Diethyl 2-(4-chlorobenzamido)malonateDiethyl 2-[4-(chlorobenzoyl)amino]Malonatediethyl 2-[(4-chlorobenzoyl)amino]propanedioateMFCD09031363Propanedioic acid, 2-[(4-chlorobenzoyl)amino]-, 1,3-diethyl esterDiethyl 4-chlorobenzamidomalonatePropanedioic acid, [(4-chlorobenzoyl)amino]-, diethyl ester

이름 더 보기

디에틸2-[4-(클로로벤조일)아미노]말로네이트Ribopite intermediate 1diethyl [(4-chlorobenzoyl)amino]propanedioateDiethyl 2-(4-chlorobenzamido) malonate (ADEM)4-chlorobenzeneformylaminopropyldiacidiethyl esterdiethyl (((4-chlorophenyl)carbonyl)amino)propanedioate[(4-Chlorobenzoyl)-amino]-propanedioic acid diethyl esterDIETHYL 4-CHLOROBENZAMIDOMALONATE[REBAMIPIDE INTERMEDIATE]

SCHEMBL4652134KTKBMOLVXVIHQA-UHFFFAOYSA-NAC6869AKOS009087907AS-92900SY033664Diethyl-2-[4-(chlorobenzoyl)amino]malonateCS-0455998

데이터베이스 식별자

CAS: 81918-01-6
PubChem CID: 13540809
DTXSID: DTXSID90543274

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 81.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 21
형식 전하: 0
복잡도: 362

물리화학적 성질

끓는 점: 458.6 · 458.6±45.0 °C(Predicted)
밀도: 1.264 · 1.264±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 11.56 · 11.56±0.46(Predicted)
InChI: InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)
InChIKey: KTKBMOLVXVIHQA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(NC(=O)C1=CC=C(Cl)C=C1)C(OCC)=O