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

• ChemBase ID: 30352
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(=N)n(c2c(n1CC)cccc2)CC(=O)O
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C11H13N3O2/c1-2-13-8-5-3-4-6-9(8)14(11(13)12)7-10(15)16/h3-6,12H,2,7H2,1H3,(H,15,16)
• InChIKey: BXHNFDWROQVALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid; (3-Ethyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid

Database IDs

• CAS Number: 462068-66-2
• MDL Number: MFCD01055045
• PubChem SID: 160993659
• PubChem CID: 764459

CALCULATED PROPERTIES

• Acid pKa: 3.4926353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.612334
• LogD (pH = 7.4): -0.61272615
• Log P: -0.6100345
• Molar Refractivity: 71.7696 cm^3
• Polarizability: 22.338789 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false