(E)-3-(1H-1,3-benzodiazol-1-yl)-N'-hydroxypropimidamide

• ChemBase ID: 257973
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1cn(c2c1cccc2)CC/C(=N\O)/N
• Canonical SMILES: O/N=C(\CCn1cnc2c1cccc2)/N
• InChI: InChI=1S/C10H12N4O/c11-10(13-15)5-6-14-7-12-8-3-1-2-4-9(8)14/h1-4,7,15H,5-6H2,(H2,11,13)
• InChIKey: NTPXAUUVKOTUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05722269
• PubChem SID: 164313883
• PubChem CID: 17010602

CALCULATED PROPERTIES

• Acid pKa: 11.6217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17926665
• LogD (pH = 7.4): 0.44518346
• Log P: 0.45787996
• Molar Refractivity: 56.4152 cm^3
• Polarizability: 22.640581 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%