(3-methyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 263371
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: c1(c(n[nH]c1)C)CN.Cl
• Canonical SMILES: Cc1n[nH]cc1CN.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-4-5(2-6)3-7-8-4;/h3H,2,6H2,1H3,(H,7,8);1H
• InChIKey: HEJLNUPZHBKZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196056
• PubChem SID: 164319281
• PubChem CID: 45792314

CALCULATED PROPERTIES

• Acid pKa: 14.946377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3927927
• LogD (pH = 7.4): -2.1461196
• Log P: -0.4654316
• Molar Refractivity: 32.8103 cm^3
• Polarizability: 12.259306 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.588

Product Information

• Purity: 95%