[2-(1H-imidazol-1-yl)phenyl]methanamine dihydrochloride

• ChemBase ID: 292521
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: Cl.Cl.NCc1c(cccc1)n1ccnc1
• Canonical SMILES: NCc1ccccc1n1cncc1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-7-9-3-1-2-4-10(9)13-6-5-12-8-13;;/h1-6,8H,7,11H2;2*1H
• InChIKey: MKPYQSHQEMIADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(imidazol-1-yl)phenyl]methanamine dihydrochloride
• Synonyms: (2-(1H-Imidazol-1-yl)phenyl)methanamine dihydrochloride

Database IDs

• CAS Number: 1197227-61-4
• PubChem SID: 180678052
• PubChem CID: 45156710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.62482
• LogD (pH = 7.4): -1.9071426
• Log P: 0.3781
• Molar Refractivity: 62.4798 cm^3
• Polarizability: 20.816536 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%