X-Gluc

C₂₀H₂₆BrClN₂O₇CAS 114162-64-0521.79 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Carboxylic acid Ether Primary 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 Å²
H-bond donors / acceptors: 6 / 7
Rotatable bonds: 3
Stereocentres: S, S, R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H332 Harmful if inhaled25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

114162-64-0

SMILES

NC1CCCCC1.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

JXCKZXHCJOVIAV-CYRSAHDMSA-N

InChI

InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)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

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Names and synonyms

1 names

β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)

Work with X-Gluc

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 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-0Salt 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

X-Alpha-Gal107021-38-558 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-258 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-458 % similar X-Gal7240-90-658 % similar 5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-150 % similar 5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside4264-82-850 % similar 5-Bromo-4-chloro-3-indolyl acetate3252-36-643 % similar 5-Bromo-6-chloro-1H-indol-3-yl hexopyranoside93863-88-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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