1H-pyrazol-3-ylmethanamine dihydrochloride

• ChemBase ID: 53059
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: [nH]1nc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1cc[nH]n1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c5-3-4-1-2-6-7-4;;/h1-2H,3,5H2,(H,6,7);2*1H
• InChIKey: ZQIIUAXAEOUVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-3-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1H-pyrazol-3-ylmethanamine dihydrochloride
• Synonyms: 1-H-Pyrazole-3-methaneamine dihydrochloride

Database IDs

• CAS Number: 1037237-32-3
• MDL Number: MFCD12545920
• PubChem SID: 162057822
• PubChem CID: 23055691

CALCULATED PROPERTIES

• Acid pKa: 14.399771
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%