5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt

C20H26BrClN2O7CAS 144110-43-0521.79 g/mol

Open in Covalent MOL file
NH2BrClNHOOOOHOHOHHO
AcetalAlcoholAryl halideCarboxylic acidEtherPrimary amine

Properties

Molecular formula
C20H26BrClN2O7
Molar mass
521.79 g/mol
Exact mass
520.0612 Da
logP
2.13Crippen estimate
Polar surface area
158.3 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
3
Stereocentres
S, R, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
144110-43-0
SMILES
C1CCC(CC1)N.C1=C2C(=CC(=C1Br)Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChIKey
HGZDFBMYVMPFHR-CYRSAHDMSA-N
InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cyclohexylamine108-91-8Free base Cyclohexylammonium bromide26227-54-3Salt Cyclohexylamine hydrochloride4998-76-9Salt 2-(Phosphonooxy)acrylic acid compound with cyclohexylamine (1:3)35556-70-8Salt Cyclohexylammonium phosphoenolpyruvate10526-80-4Salt Phenolphthalein monophosphate bis(cyclohexylammonium) salt14815-59-9Salt Beta-nadph tetra(cyclohexylammonium) salt100929-71-3Salt Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2)52483-84-8Salt X-Gluc114162-64-0Salt Dansyl-dl-aspartic acid di(cyclohexylamm102783-64-2Salt L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)53332-27-7Salt L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)80745-09-1Salt

Similar compounds

5-Bromo-6-chloro-1H-indol-3-yl hexopyranoside93863-88-859 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-943 % similar 5-Bromo-3-indolyl-beta-galactoside97753-82-739 % similar 6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-538 % similar (2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol159954-28-638 % similar X-Alpha-Gal107021-38-537 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-237 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook