1H-indazol-3-ylmethanamine

• ChemBase ID: 67575
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: [nH]1nc(c2ccccc12)CN
• Canonical SMILES: NCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C8H9N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,5,9H2,(H,10,11)
• InChIKey: GMIODCDIPHWWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-3-ylmethanamine; (1H-indazol-3-yl)methanamine
• IUPAC Traditional name: 1H-indazol-3-ylmethanamine
• Synonyms: 3-(Aminomethyl)-1H-indazole

Database IDs

• CAS Number: 806640-37-9
• MDL Number: MFCD06738683
• PubChem SID: 162033310
• PubChem CID: 19431898

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%