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

• ChemBase ID: 15675
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1c(ccc(c1)CN)n1c(cc(n1)C)C.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)n1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12;;/h3-7H,8,13H2,1-2H3;2*1H
• InChIKey: LXXHAKLDBJWPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800629
• PubChem SID: 160978982
• PubChem CID: 45074997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4801608
• LogD (pH = 7.4): -0.5985004
• Log P: 1.5157642
• Molar Refractivity: 62.6343 cm^3
• Polarizability: 24.333757 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false