2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 131393
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1ccc(cc1)Cn1cc(nc1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1ncn(c1)Cc1ccccc1)N
• InChI: InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)
• InChIKey: NMXSWQMJOZUQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1-benzylimidazol-4-yl)propanoic acid
• Synonyms: im-Benzyl-L-histidine

Database IDs

• CAS Number: 16832-24-9
• MDL Number: MFCD00038630
• PubChem SID: 162225671
• PubChem CID: 314478

CALCULATED PROPERTIES

• Acid pKa: 1.9421574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7917064
• LogD (pH = 7.4): -1.3391442
• Log P: -1.3462337
• Molar Refractivity: 67.0026 cm^3
• Polarizability: 26.061405 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter