1H-indol-3-amine

• ChemBase ID: 30747
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: [nH]1cc(c2c1cccc2)N
• Canonical SMILES: Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2
• InChIKey: TXQAZWIBPGKHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-amine
• IUPAC Traditional name: indoleamine
• Synonyms: 1H-Indol-3-ylamine; 1H-indol-3-amine

Database IDs

• CAS Number: 7250-19-3
• MDL Number: MFCD03848224
• PubChem SID: 160994054
• PubChem CID: 230280

CALCULATED PROPERTIES

• Acid pKa: 18.161123
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2430807
• LogD (pH = 7.4): 1.2430818
• Log P: 1.2430818
• Molar Refractivity: 41.8449 cm^3
• Polarizability: 16.747385 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false