2-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid hydrobromide

• ChemBase ID: 12626
• Molecular Formular: C10H12BrN3O2
• Molecular Mass: 286.12518
• Monoisotopic Mass: 285.01128864
• SMILES: c1cc2c(cc1)n(c(=N)n2C)CC(=O)O.Br
• Canonical SMILES: OC(=O)Cn1c(=N)n(c2c1cccc2)C.Br
• InChI: InChI=1S/C10H11N3O2.BrH/c1-12-7-4-2-3-5-8(7)13(10(12)11)6-9(14)15;/h2-5,11H,6H2,1H3,(H,14,15);1H
• InChIKey: IMQCPEJHSQIFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid hydrobromide
• IUPAC Traditional name: (2-imino-3-methyl-1,3-benzodiazol-1-yl)acetic acid hydrobromide
• Synonyms: (2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-acetic acid hydrobromide

Database IDs

• MDL Number: MFCD01655038
• PubChem SID: 160975933
• PubChem CID: 2868739

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9685787
• LogD (pH = 7.4): -0.9698337
• Log P: -0.9666793
• Molar Refractivity: 67.021 cm^3
• Polarizability: 20.506802 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4149628

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false