(1H-indazol-3-yl)methanamine hydrochloride

• ChemBase ID: 811227
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: Cl.NCc1n[nH]c2ccccc12
• Canonical SMILES: NCc1n[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-5-8-6-3-1-2-4-7(6)10-11-8;/h1-4H,5,9H2,(H,10,11);1H
• InChIKey: FFYBXWOYYADLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-indazol-3-ylmethanamine hydrochloride
• Synonyms: 1H-INDAZOL-3-YLMETHYLAMINE HCL

Database IDs

• CAS Number: 117891-16-4

CALCULATED PROPERTIES

• Acid pKa: 11.624255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2895296
• LogD (pH = 7.4): -0.77653176
• Log P: 0.503548
• Molar Refractivity: 44.0243 cm^3
• Polarizability: 18.055328 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%