[3-(1H-pyrazol-1-yl)phenyl]methanamine dihydrochloride

• ChemBase ID: 15671
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1c(cc(cc1)n1nccc1)CN.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;;/h1-7H,8,11H2;2*1H
• InChIKey: SGXHALBNLDWWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-1-yl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [3-(pyrazol-1-yl)phenyl]methanamine dihydrochloride
• Synonyms: [3-(1H-Pyrazol-1-yl)benzyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801241
• PubChem SID: 160978978
• PubChem CID: 45074994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.804896
• LogD (pH = 7.4): -0.880158
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.806452 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