(3,5-dimethyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 237745
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: c1(c([nH]nc1C)C)CN.Cl
• Canonical SMILES: NCc1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-4-6(3-7)5(2)9-8-4;/h3,7H2,1-2H3,(H,8,9);1H
• InChIKey: VAAYKYAEPZREAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine hydrochloride
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22369991
• PubChem SID: 164293655
• PubChem CID: 71755998

CALCULATED PROPERTIES

• Acid pKa: 15.051657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.197184
• LogD (pH = 7.4): -1.9623891
• Log P: -0.26587027
• Molar Refractivity: 37.96 cm^3
• Polarizability: 14.021697 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%