(E)-3-(1H-1,3-benzodiazol-1-ylmethyl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 265166
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1(cnc2c1cccc2)Cc1cc(/C(=N\O)/N)ccc1
• Canonical SMILES: O/N=C(\c1cccc(c1)Cn1cnc2c1cccc2)/N
• InChI: InChI=1S/C15H14N4O/c16-15(18-20)12-5-3-4-11(8-12)9-19-10-17-13-6-1-2-7-14(13)19/h1-8,10,20H,9H2,(H2,16,18)
• InChIKey: QCCDHVZSESNVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-(1H-1,3-benzodiazol-1-ylmethyl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-(1,3-benzodiazol-1-ylmethyl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-(1H-1,3-benzodiazol-1-ylmethyl)-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD14705695
• PubChem SID: 164321076
• PubChem CID: 28189443

CALCULATED PROPERTIES

• Acid pKa: 9.771491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7115443
• LogD (pH = 7.4): 2.115083
• Log P: 2.12494
• Molar Refractivity: 77.5 cm^3
• Polarizability: 30.39383 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%