4-(1H-imidazol-1-ylmethyl)aniline

• ChemBase ID: 16794
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(Cn2ccnc2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C10H11N3/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7,11H2
• InChIKey: DGHAOTHIDTUSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)aniline; 4-[(1H-imidazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)aniline
• Synonyms: 4-(1H-imidazol-1-ylmethyl)aniline; 4-Imidazol-1-ylmethylphenylamine; 4-Imidazol-1-ylmethyl-phenylamine; 4-[(1H-Imidazol-1-yl)methyl]aniline 97+%

Database IDs

• CAS Number: 56643-85-7
• MDL Number: MFCD06660785
• PubChem SID: 160980101
• PubChem CID: 1265319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38987994
• LogD (pH = 7.4): 0.90968287
• Log P: 0.973999
• Molar Refractivity: 53.2225 cm^3
• Polarizability: 19.63932 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C; 128-130°C
• Hydrophobicity(logP): 0.528

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%