4,5,6,7-tetrahydro-1H-indazol-3-ylmethanamine

• ChemBase ID: 17522
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c12c([nH]nc1CN)CCCC2
• Canonical SMILES: NCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C8H13N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-5,9H2,(H,10,11)
• InChIKey: UNDOPZXTORKIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazol-3-ylmethanamine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazol-3-ylmethanamine
• Synonyms: C-(4,5,6,7-Tetrahydro-1H-indazol-3-yl)-methylamine

Database IDs

• CAS Number: 883547-15-7
• MDL Number: MFCD06753030
• PubChem SID: 160980829
• PubChem CID: 3163200

CALCULATED PROPERTIES

• Acid pKa: 15.424356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9449906
• LogD (pH = 7.4): -0.31324834
• Log P: 0.701018
• Molar Refractivity: 45.2103 cm^3
• Polarizability: 16.978462 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false