Basic information
- CAS
18656-89-8- Standard SMILES
O=C(O)[C@H]1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
DHJFFLKPAYHPHU-ZAOAHOKWSA-N- Molecular formula
- C14H13BrClNO7
- Average molar mass
- 422.61 g/mol
- Monoisotopic mass
- 420.95639
Overview
RN given for (beta-D)-isomer
Names & identifiers
- Preferred name
- 5-Bromo-4-chloro-3-indolylglucuronide
- IUPAC
- (2S,3S,4S,5R)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- 5-bromo-4-chloro-3-indolylglucuronide
- Molecular formula
- C14H13BrClNO7
- Molecular weight
- 422.61
Names & synonyms
Bci-3 glud5-Bromo-4-chloro-3-indolylglucuronideRefChem:102169X-Gluc(2S,3S,4S,5R)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidSCHEMBL296758Q1675010Glucopyranosiduronic acid, 5-bromo-4-chloroindol-3-yl, beta-D-X-Gluc (free base)5-Bromo-4-chloro-3-indoxyl-glucuronide5-Bromo-4-chloro-1H-indol-3-yl-b-D-glucuronide4-Chloro-5-bromo-1H-indole-3-yl β-D-glucuronide
Show more names
5-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
Database identifiers
- CAS
18656-89-8
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Boiling point
- 732.2 · 732.2±60.0 °C(Predicted)
- Density
- 2.005 · 2.005±0.06 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.70(Predicted)
Chemistry & industry
Suppliers6 total
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]
Additional notes
DefinitionChEBI: 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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