1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine hydrochloride

• ChemBase ID: 259931
• Molecular Formular: C8H16ClN3
• Molecular Mass: 189.68574
• Monoisotopic Mass: 189.10327521
• SMILES: n1(nc(cc1C)C)CC(N)C.Cl
• Canonical SMILES: CC(Cn1nc(cc1C)C)N.Cl
• InChI: InChI=1S/C8H15N3.ClH/c1-6(9)5-11-8(3)4-7(2)10-11;/h4,6H,5,9H2,1-3H3;1H
• InChIKey: IJXMKEXVDJUERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(3,5-dimethylpyrazol-1-yl)propan-2-amine hydrochloride
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197345
• PubChem SID: 164315841
• PubChem CID: 42941142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6643038
• LogD (pH = 7.4): -2.0148492
• Log P: 0.35162857
• Molar Refractivity: 57.0712 cm^3
• Polarizability: 17.62895 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%