indole-5,6-diol

• ChemBase ID: 1581
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Oc1cc2cc[nH]c2cc1O
• Canonical SMILES: Oc1cc2[nH]ccc2cc1O
• InChI: InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
• InChIKey: SGNZYJXNUURYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: indole-5,6-diol; 1H-indole-5,6-diol
• IUPAC Traditional name: 5,6-dihydroxyindole; @3h-indole-5,6-diol; DHI
• Synonyms: 5,6-Dihydroxyindole; 3h-Indole-5,6-Diol; 1H-Indole-5,6-diol; 5,6-Dihydroxy-1H-indole

Database IDs

• CAS Number: 3131-52-0
• MDL Number: MFCD00798933
• PubChem SID: 160965038; 46508625
• PubChem CID: 114683

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.71739
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4646158
• LogD (pH = 7.4): 1.4446019
• Log P: 1.4648771
• Molar Refractivity: 41.1063 cm^3
• Polarizability: 16.738522 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: -1.41
• Solubility (Water): 5.78e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%

DETAILS

DrugBank - DB01811

Drug information: experimental