(2-methyl-2H-indazol-4-yl)methanamine

• ChemBase ID: 87431
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1(cc2c(cccc2n1)CN)C
• Canonical SMILES: NCc1cccc2c1cn(n2)C
• InChI: InChI=1S/C9H11N3/c1-12-6-8-7(5-10)3-2-4-9(8)11-12/h2-4,6H,5,10H2,1H3
• InChIKey: BYKAXYUHJAXWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2H-indazol-4-yl)methanamine
• IUPAC Traditional name: (2-methylindazol-4-yl)methanamine
• Synonyms: (2-Methyl-2H-indazol-4-yl)methylamine; 4-(Aminomethyl)-2-methyl-2H-indazole

Database IDs

• PubChem SID: 162104516
• PubChem CID: 44119282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0947595
• LogD (pH = 7.4): -1.2357295
• Log P: 0.9022014
• Molar Refractivity: 59.513 cm^3
• Polarizability: 19.82384 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant