(E)-4-(dimethylamino)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 257256
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=N\O)(\c1ccc(N(C)C)cc1)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)N(C)C)/N
• InChI: InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(10)11-13/h3-6,13H,1-2H3,(H2,10,11)
• InChIKey: NLVACMKNLOCQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-(dimethylamino)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-(dimethylamino)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-(dimethylamino)-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD00224032
• PubChem SID: 164313166
• PubChem CID: 5800058

CALCULATED PROPERTIES

• Acid pKa: 10.877689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34820464
• LogD (pH = 7.4): 0.97937185
• Log P: 0.9985764
• Molar Refractivity: 53.5088 cm^3
• Polarizability: 19.529755 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%