기본 정보
- CAS
18656-89-8- 표준 SMILES
O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
DHJFFLKPAYHPHU-BYNIDDHOSA-N- 분자식
- C14H13BrClNO7
- 평균 분자량
- 422.61 g/mol
- 단동위원소 질량
- 420.95639
개요
5-bromo-4-chloro-3-indolyl beta-D-glucuronide is an indolyl carbohydrate that is the beta-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an indolyl carbohydrate, an organochlorine compound, an organobromine compound and a monosaccharide derivative. It is functionally related to an indoxyl.
이름 및 식별자
- 우선 이름
- 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 현지명
- 5-브로모-4-클로로-3-인돌릴글루쿠로니드
- 영어명
- 5-bromo-4-chloro-3-indolylglucuronide
- 분자식
- C14H13BrClNO7
- 분자량
- 422.61
이름 및 동의어
18656-89-85-BROMO-4-CHLORO-3-INDOLYL-beta-D-GLUCURONIDEDTXSID10940105RefChem:1072731DTXCID0017663785-bromo-4-chloro-3-indolyl beta-d-glucuronideX-Gluc5-bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranosiduronic acidX-Gluc (free base)5-Bromo-4-chloro-1H-indol-3-yl-b-D-glucuronideSCHEMBL55698(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
이름 더 보기
5-브로모-4-클로로-3-인돌릴글루쿠로니드Bci-3 glud5-bromo-4-chloro-3-indolylglucuronide5-Bromo-4-chloro-3-indoxyl-glucuronide4-Chloro-5-bromo-1H-indole-3-yl β-D-glucuronide5-Bromo-4-chloro-1H-indole-3-yl β-D-glucuronopyranoside5-Bromo-4-chloro-1H-indol-3-yl-b-D-glucuronide (X-Gluc)5-Bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronic acidβ-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl
CHEBI:75510DHJFFLKPAYHPHU-BYNIDDHOSA-NEB03256PD1559905-bromo-4-chloroindoxyl beta-D-glucuronideQ271453625-bromo-4-chloro-3-indolyl beta-d-glucopyranosiduronic acid
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 132 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 486
물리화학적 성질
- 끓는 점
- 732.2 · 732.2±60.0 °C(Predicted)
- 밀도
- 2.005 · 2.005±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.76 · 2.76±0.70(Predicted)
화학 및 산업
공급사6 곳
广州市尧光科技有限公司13020159086 · [email protected]
R&D Scientific Inc.+1-2266000236 · [email protected]
深圳市金赛途生物科技有限公司0755-23251735 13302967066 · [email protected]
广州市禄涞医药科技有限公司13660253774 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
西安科展生物科技有限公司18729005399 · [email protected]
추가 설명
정의ChEBI: An indolyl carbohydrate that is the beta-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively
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