(5-amino-1H-indol-2-yl)methanol

• ChemBase ID: 804520
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C(O)c1cc2cc(ccc2[nH]1)N
• Canonical SMILES: OCc1cc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C9H10N2O/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5,10H2
• InChIKey: SMZDIZPCTUMGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-amino-1H-indol-2-yl)methanol
• Synonyms: (5-AMINO-1H-INDOL-2-YL)METHANOL

Database IDs

• CAS Number: 199806-02-5

CALCULATED PROPERTIES

• Acid pKa: 14.773166
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.3893918
• LogD (pH = 7.4): 0.39565277
• Log P: 0.3957332
• Molar Refractivity: 48.5383 cm^3
• Polarizability: 19.143667 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%