1H-indazol-6-ylmethanamine

• ChemBase ID: 87394
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: NCc1cc2c(cc1)cn[nH]2
• Canonical SMILES: NCc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H9N3/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: BHJMUMBVCKECNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-6-ylmethanamine; (1H-indazol-6-yl)methanamine
• IUPAC Traditional name: 1H-indazol-6-ylmethanamine
• Synonyms: (1H-Indazol-6-yl)methylamine; 6-(Aminomethyl)-1H-indazole; (1H-Indazol-6-yl)methanamine

Database IDs

• CAS Number: 710943-26-3
• MDL Number: MFCD09475774
• PubChem SID: 162074496
• PubChem CID: 22615276

CALCULATED PROPERTIES

• Acid pKa: 12.019525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5525277
• LogD (pH = 7.4): -1.5196874
• Log P: 0.42207614
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 18.052853 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%