(E)-N'-hydroxy-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propimidamide

• ChemBase ID: 114675
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(nc2c1cccc2)C)CC/C(=N\O)/N
• Canonical SMILES: O/N=C(\CCn1c(C)nc2c1cccc2)/N
• InChI: InChI=1S/C11H14N4O/c1-8-13-9-4-2-3-5-10(9)15(8)7-6-11(12)14-16/h2-5,16H,6-7H2,1H3,(H2,12,14)
• InChIKey: QPUPFXMXRMRPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-(2-methyl-1,3-benzodiazol-1-yl)propimidamide
• Synonyms: (1E)-N'-Hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propanimidamide

Database IDs

• MDL Number: MFCD09901774
• PubChem SID: 162101238
• PubChem CID: 17010603

CALCULATED PROPERTIES

• Acid pKa: 11.678117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43335754
• LogD (pH = 7.4): 0.5509048
• Log P: 0.58094466
• Molar Refractivity: 60.8559 cm^3
• Polarizability: 24.403372 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.485

Product Information

• Purity: 95+%