(trimethyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 53471
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: c1(c(n(nc1C)C)C)CN.Cl
• Canonical SMILES: NCc1c(C)nn(c1C)C.Cl
• InChI: InChI=1S/C7H13N3.ClH/c1-5-7(4-8)6(2)10(3)9-5;/h4,8H2,1-3H3;1H
• InChIKey: GZLGHPXWZZWARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (trimethylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: (1,3,5-Trimethyl-1H-pyrazol-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD17167332
• PubChem SID: 162058234
• PubChem CID: 51000244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0700433
• LogD (pH = 7.4): -1.8240961
• Log P: -0.1421942
• Molar Refractivity: 53.176 cm^3
• Polarizability: 15.782637 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%