(Z)-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N'-hydroxypropimidamide

• ChemBase ID: 257974
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1c2c(n(c1)CC/C(=N/O)/N)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CC/C(=N/O)/N
• InChI: InChI=1S/C12H16N4O/c1-8-5-10-11(6-9(8)2)16(7-14-10)4-3-12(13)15-17/h5-7,17H,3-4H2,1-2H3,(H2,13,15)
• InChIKey: UCEFLFSRMNCRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N'-hydroxypropimidamide
• IUPAC Traditional name: (Z)-3-(5,6-dimethyl-1,3-benzodiazol-1-yl)-N'-hydroxypropimidamide
• Synonyms: (1Z)-3-(5,6-dimethyl-1H-benzimidazol-1-yl)-N'-hydroxypropanimidamide

Database IDs

• MDL Number: MFCD08143959
• PubChem SID: 164313884
• PubChem CID: 16450492

CALCULATED PROPERTIES

• Acid pKa: 11.563275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5439033
• LogD (pH = 7.4): 1.45198
• Log P: 1.4847227
• Molar Refractivity: 66.4976 cm^3
• Polarizability: 26.16716 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%