4,5,6,7-tetrahydro-1H-indol-4-amine

• ChemBase ID: 235192
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c12c([nH]cc1)CCCC2N
• Canonical SMILES: NC1CCCc2c1cc[nH]2
• InChI: InChI=1S/C8H12N2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5,7,10H,1-3,9H2
• InChIKey: XSHDKHHIMKMOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indol-4-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indol-4-amine
• Synonyms: 4,5,6,7-tetrahydro-1H-indol-4-amine

Database IDs

• MDL Number: MFCD11040650
• PubChem SID: 164291102
• PubChem CID: 61965175

CALCULATED PROPERTIES

• Acid pKa: 17.580713
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0787878
• LogD (pH = 7.4): -1.383997
• Log P: 0.9317849
• Molar Refractivity: 41.5035 cm^3
• Polarizability: 16.125261 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%