1H-indazol-4-ylmethanamine

• ChemBase ID: 87425
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1cc2c(cccc2[nH]1)CN
• Canonical SMILES: NCc1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H9N3/c9-4-6-2-1-3-8-7(6)5-10-11-8/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: YGHPLKICZRUACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-4-ylmethanamine; (1H-indazol-4-yl)methanamine
• IUPAC Traditional name: 1H-indazol-4-ylmethanamine
• Synonyms: (1H-Indazol-4-yl)methylamine; 4-(Aminomethyl)-1H-indazole; (1H-Indazol-4-yl)methanamine

Database IDs

• CAS Number: 944898-72-0
• MDL Number: MFCD10696781
• PubChem SID: 162074508
• PubChem CID: 44119277

CALCULATED PROPERTIES

• Acid pKa: 12.022319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5750265
• LogD (pH = 7.4): -1.717399
• Log P: 0.42207614
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 18.053673 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%