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

• ChemBase ID: 802096
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: Cl.C(N)c1n[nH]cc1
• Canonical SMILES: NCc1cc[nH]n1.Cl
• InChI: InChI=1S/C4H7N3.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3,5H2,(H,6,7);1H
• InChIKey: CJXGXVKUSRZGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-pyrazol-3-ylmethanamine hydrochloride
• Synonyms: 1-(1H-PYRAZOL-3-YL)METHANAMINE HCL

Database IDs

• CAS Number: 1037237-32-3

CALCULATED PROPERTIES

• Acid pKa: 14.196091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1686969
• LogD (pH = 7.4): -1.5408633
• Log P: -0.51532984
• Molar Refractivity: 27.6966 cm^3
• Polarizability: 10.499884 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%