CAS 34675-84-8 3-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid (HCID 2680)

기본 정보

CAS: 34675-84-8
표준 SMILES: NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-UHFFFAOYSA-N
분자식: C17H23NO4
평균 분자량: 305.4 g/mol
단동위원소 질량: 305.16270821

개요

Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.

이름 및 식별자

우선 이름: 3-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid
IUPAC: 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
영어명: Cetraxate, hydrochloride
분자식: C17H23NO4
분자량: 305.37

이름 및 동의어

DTXSID608604003-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid3-(4-{[4-(Aminomethyl)cyclohexane-1-carbonyl]oxy}phenyl)propanoic acidRefChem:1066754DTXCID70197133Cetraxate34675-84-8Cetraxate [INN]Cetraxato5VPA8CPF0N3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acidp-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate

이름 더 보기

C01564NEURERDV-1006CETRAXATE HCLCetraxate (free base)Cetraxate, hydrochloridetrans-benzenepropanoicaci3-[4-[4β-(Aminomethyl)cyclohexan-1α-ylcarbonyloxy]phenyl]propionic acidtrans-4-[[[4-(Aminomethyl)cyclohexyl]carbonyl]oxy]benzenepropanoic acid

trans-4-(((4-(Aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acidCetraxate (INN)Benzenepropanoic acid, 4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)-, trans-CetraxatumCetraxatum [INN-Latin]Cetraxato [INN-Spanish]3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 89.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 22
형식 전하: 0
복잡도: 369

물리화학적 성질

녹는점: 200 · melts over a range of 200-280°
끓는 점: 446.09 °C · 446.09°C (rough estimate)
밀도: 1.0817 · 1.0817 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.61 · 4.61±0.10(Predicted)
색상: 하얀색

화학 및 산업

응용 분야

용도Anti-ulcerative (gastrointestinal).

상·하류 제품 정보

상류 원료

Benzyl 3-(4-hydroxyphenyl)propionate

공급사6 곳

北京华美互利生物化工010-56205725 · [email protected]

Sinoway Industrial co., ltd.+86-0592-5800732 +86-13806035118 · [email protected]

上海陶术生物科技股份有限公司13564774135 · [email protected]

上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]

江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]

화합물 노트

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3-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid