trimethyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 14208
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: c1(c(n(nc1C)C)C)N.Cl
• Canonical SMILES: Cc1nn(c(c1N)C)C.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-4-6(7)5(2)9(3)8-4;/h7H2,1-3H3;1H
• InChIKey: XGLDZIPBMAPGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: trimethylpyrazol-4-amine hydrochloride
• Synonyms: 1,3,5-Trimethyl-1H-pyrazol-4-ylamine hydrochloride; 4-Amino-1,3,5-trimethylpyrazole hydrochloride

Database IDs

• CAS Number: 28466-21-9; 1185303-62-1
• MDL Number: MFCD06801330
• PubChem SID: 160977515
• PubChem CID: 45074871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09796831
• LogD (pH = 7.4): -0.0969022
• Log P: -0.09688859
• Molar Refractivity: 49.403 cm^3
• Polarizability: 13.559346 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%