methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine dihydrochloride

• ChemBase ID: 15668
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: c1(CNC)ccc(cc1)n1nccc1.Cl.Cl
• Canonical SMILES: CNCc1ccc(cc1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-12-9-10-3-5-11(6-4-10)14-8-2-7-13-14;;/h2-8,12H,9H2,1H3;2*1H
• InChIKey: VOXTUGGGNPSTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine dihydrochloride
• IUPAC Traditional name: methyl({[4-(pyrazol-1-yl)phenyl]methyl})amine dihydrochloride
• Synonyms: N-Methyl-1-[4-(1H-pyrazol-1-yl)phenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD06801105
• PubChem SID: 160978975
• PubChem CID: 45074992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5789086
• LogD (pH = 7.4): -0.63426113
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.65301 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false