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

• ChemBase ID: 806543
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: C(N)c1c(cccc1)c1[nH]ccn1
• Canonical SMILES: NCc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C10H11N3/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-6H,7,11H2,(H,12,13)
• InChIKey: IRPDMVRGNZBTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(1H-imidazol-2-yl)phenyl]methanamine
• Synonyms: (2-(1H-IMIDAZOL-2-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 449758-16-1

CALCULATED PROPERTIES

• Molar Refractivity: 62.5878 cm^3
• Polarizability: 20.808813 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.600924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5951443
• LogD (pH = 7.4): -1.159613
• Log P: 1.0053145

PROPERTIES

Product Information

• Purity: 98%