({[(diaminomethylidene)amino]amino}(4-methylphenyl)methyl)phosphinic acid

• ChemBase ID: 81861
• Molecular Formular: C9H15N4O2P
• Molecular Mass: 242.214761
• Monoisotopic Mass: 242.09326237
• SMILES: P(=O)(C(c1ccc(cc1)C)NN=C(N)N)O
• Canonical SMILES: NC(=NNC(c1ccc(cc1)C)P(=O)O)N
• InChI: InChI=1S/C9H15N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,8,12,16H,1H3,(H,14,15)(H4,10,11,13)
• InChIKey: SNZCQHCDDUOMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(diaminomethylidene)amino]amino}(4-methylphenyl)methyl)phosphinic acid
• IUPAC Traditional name: {[(diaminomethylidene)amino]amino}(4-methylphenyl)methylphosphinic acid
• Synonyms: [2-(diaminomethylidene)hydrazino](4-methylphenyl)methylphosphinic acid

Database IDs

• MDL Number: MFCD00219282
• PubChem SID: 162068980
• PubChem CID: 6365051

CALCULATED PROPERTIES

• Acid pKa: 1.6479245
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.43646255
• LogD (pH = 7.4): 0.43631375
• Log P: 0.43649822
• Molar Refractivity: 72.4755 cm^3
• Polarizability: 23.96985 Å^3
• Polar Surface Area: 113.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true