4-hydroxy-1H-indole-3-carbaldehyde

• ChemBase ID: 66334
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: [nH]1cc(c2c(cccc12)O)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(O)ccc2
• InChI: InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H
• InChIKey: QLBZIZLLMNWTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-hydroxy-1H-indole-3-carbaldehyde
• Synonyms: 4-Hydroxyindole-3-carboxaldehyde 98%; 4-Hydroxy-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 81779-27-3
• MDL Number: MFCD05864721
• PubChem SID: 162032072
• PubChem CID: 9815282

CALCULATED PROPERTIES

• Acid pKa: 8.992843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4808062
• LogD (pH = 7.4): 1.4700693
• Log P: 1.4809449
• Molar Refractivity: 45.7094 cm^3
• Polarizability: 18.041409 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%