2-amino-1-(5-amino-1-benzyl-1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 810580
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: C(=O)(CN)c1ncn(c1N)Cc1ccccc1
• Canonical SMILES: NCC(=O)c1ncn(c1N)Cc1ccccc1
• InChI: InChI=1S/C12H14N4O/c13-6-10(17)11-12(14)16(8-15-11)7-9-4-2-1-3-5-9/h1-5,8H,6-7,13-14H2
• InChIKey: KUYYNLPMBDVZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(5-amino-1-benzyl-1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(5-amino-1-benzylimidazol-4-yl)ethanone
• Synonyms: 2-AMINO-1-[5-AMINO-1-(PHENYLMETHYL)-1H-IMIDAZOL-4-YL] ETHANONE

Database IDs

• CAS Number: 69195-91-1

CALCULATED PROPERTIES

• Acid pKa: 17.22286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2191045
• LogD (pH = 7.4): 0.52101666
• Log P: 0.732658
• Molar Refractivity: 65.8663 cm^3
• Polarizability: 24.906862 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%