3-Indoxyl-beta-D-glucopyranoside

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Catalog Number
ACM487605
Product Name
3-Indoxyl-beta-D-glucopyranoside
Structure
Structure
CAS
487-60-5
Category
Heterocyclic Organic Compound
Synonyms
1H-Indol-3-yl β-D-glucopyranoside
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Molecular Weight
295.29
Molecular Formula
C14H17NO6
Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
InChI Key
XVARCVCWNFACQC-RKQHYHRCSA-N
Boiling Point
606.7±55.0 °C
Melting Point
57-58 °C
Density
1.562±0.06 g/ml
Appearance
White to pale grey solid
Complexity
356
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
5
Exact Mass
295.10558726
Heavy Atom Count
21
Hydrogen Bond Acceptor Count
6
Hydrogen Bond Donor Count
5
Isomeric SMILES
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Monoisotopic Mass
295.10558726
Physical State
Solid
pKa
12.92±0.70
Rotatable Bond Count
3
Topological Polar Surface Area
115 Ų
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