(3-methyl-1H-pyrazol-5-yl)methanamine hydrochloride

• ChemBase ID: 144381
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: Cc1cc([nH]n1)CN.Cl
• Canonical SMILES: Cc1cc([nH]n1)CN.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-4-2-5(3-6)8-7-4;/h2H,3,6H2,1H3,(H,7,8);1H
• InChIKey: SGOQIPZLPMCCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-pyrazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-methyl-2H-pyrazol-3-yl)methanamine hydrochloride
• Synonyms: 1-(3-Methyl-1H-pyrazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD18428096
• PubChem SID: 162238596
• PubChem CID: 12983921

CALCULATED PROPERTIES

• Acid pKa: 14.618653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3790994
• LogD (pH = 7.4): -1.9200907
• Log P: -0.5454305
• Molar Refractivity: 32.6878 cm^3
• Polarizability: 12.259954 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H10ClN3

DETAILS

Sigma Aldrich - CBR01017

Analysis Note
may contain up to 1.5 eq HCl and/or 0.5 eq water
Other Notes
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Legal Information
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