기본 정보
- CAS
1346599-75-4- 표준 SMILES
Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(O)CCC(=O)O)c(C)c1- InChIKey
AJMZAIPORREFDJ-UHFFFAOYSA-N- 분자식
- C26H25ClN2O5
- 평균 분자량
- 480.9 g/mol
- 단동위원소 질량
- 480.1451996
개요
DM-4107 is a 4-hydroxy monocarboxylic acid that is 4-hydroxybutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An hydroxybutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has a role as a drug metabolite. It is a 4-hydroxy monocarboxylic acid and a benzenedicarboxamide. It is functionally related to a tolvaptan.
이름 및 식별자
- 우선 이름
- DM-4107
- IUPAC
- 4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-hydroxybutanoic acid
- 영어명
- AJMZAIPORREFDJ-UHFFFAOYSA-N
- 분자식
- C26H25ClN2O5
- 분자량
- 480.95
이름 및 동의어
1346599-75-4DM-4107UD18G27VSSUNII-UD18G27VSSCHEBI:183656TOLVAPTAN METABOLITE DM-41075-Chloro-gamma-hydroxy-2-((2-methyl-4-((2-methylbenzoyl)amino)benzoyl)amino)benzenebutanoic acidBenzenebutanoic acid, 5-chloro-gamma-hydroxy-2-((2-methyl-4-((2-methylbenzoyl)amino)benzoyl)amino)-4-(5-chloro-2-(2-methyl-4-(2-methylbenzamido)benzamido)phenyl)-4-hydroxybutanoic acid4-{5-CHLORO-2-[2-METHYL-4-(2-METHYLBENZAMIDO)BENZAMIDO]PHENYL}-4-HYDROXYBUTANOIC ACID5-CHLORO-.GAMMA.-HYDROXY-2-((2-METHYL-4-((2-METHYLBENZOYL)AMINO)BENZOYL)AMINO)BENZENEBUTANOIC ACIDBENZENEBUTANOIC ACID, 5-CHLORO-.GAMMA.-HYDROXY-2-((2-METHYL-4-((2-METHYLBENZOYL)AMINO)BENZOYL)AMINO)-
이름 더 보기
Venlafaxine Impurity 40AJMZAIPORREFDJ-UHFFFAOYSA-NTolvaptan Impurity 2 (DM-4107)Benzenebutanoic acid, 5-chloro-γ-hydroxy-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]-
RefChem:135320Tolvaptan gamma-Hydroxybutanoic Acid Impurity4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-hydroxybutanoic acidTolvaptan ?-Hydroxybutanoic Acid ImpurityTolvaptan |A-Hydroxybutanoic Acid ImpurityEpitope ID:1635953orb3027661T207521
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 719
물리화학적 성질
- 끓는 점
- 587.8 · 587.8±50.0 °C(Predicted)
- 밀도
- 1.372 · 1.372±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.54 · 4.54±0.10(Predicted)
화학 및 산업
응용 분야
용도A Tolvaptan (T536650) Impurity.
상·하류 제품 정보
상류 원료
공급사15 곳
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