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

• ChemBase ID: 15843
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1(c(n[nH]c1C)C)CN.Cl.Cl
• Canonical SMILES: NCc1c(C)n[nH]c1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-4-6(3-7)5(2)9-8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
• InChIKey: LPMQZRJFDBYDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• Synonyms: 1-(3,5-Dimethyl-1H-pyrazol-4-yl)methanamine dihydrochloride; [(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride

Database IDs

• CAS Number: 518064-16-9
• MDL Number: MFCD06800635
• PubChem SID: 160979150
• PubChem CID: 45075089

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H13Cl2N3

DETAILS

Sigma Aldrich - CBR00698

Other Notes
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Legal Information
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