(1-methyl-1H-indazol-3-yl)methanamine dihydrochloride

• ChemBase ID: 77938
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1(nc(c2c1cccc2)CN)C.Cl.Cl
• Canonical SMILES: NCc1nn(c2c1cccc2)C.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-12-9-5-3-2-4-7(9)8(6-10)11-12;;/h2-5H,6,10H2,1H3;2*1H
• InChIKey: ZHWICCCSNYFLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indazol-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methylindazol-3-yl)methanamine dihydrochloride
• Synonyms: (1-methyl-1H-indazol-3-yl)methylamine dihydrochloride; (1-Methyl-1H-indazol-3-yl)methylamine dihydrochloride; 3-(Aminomethyl)-1-methyl-1H-indazole dihydrochloride

Database IDs

• CAS Number: 1093860-45-7
• MDL Number: MFCD11841065
• PubChem SID: 162042779
• PubChem CID: 43811028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1641066
• LogD (pH = 7.4): -0.64900744
• Log P: 0.6272241
• Molar Refractivity: 59.2403 cm^3
• Polarizability: 19.817387 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%