4-N-phenylpyridine-2,4-diamine; phosphoric acid

• ChemBase ID: 54751
• Molecular Formular: C11H14N3O4P
• Molecular Mass: 283.220321
• Monoisotopic Mass: 283.07219257
• SMILES: P(=O)(O)(O)O.c1c(nccc1Nc1ccccc1)N
• Canonical SMILES: OP(=O)(O)O.Nc1nccc(c1)Nc1ccccc1
• InChI: InChI=1S/C11H11N3.H3O4P/c12-11-8-10(6-7-13-11)14-9-4-2-1-3-5-9;1-5(2,3)4/h1-8H,(H3,12,13,14);(H3,1,2,3,4)
• InChIKey: LEWAAQHWNBBZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-phenylpyridine-2,4-diamine; phosphoric acid
• IUPAC Traditional name: 4-N-phenylpyridine-2,4-diamine; phosphoric acid
• Synonyms: N4-Phenyl-2,4-pyridinediamine phosphate

Database IDs

• MDL Number: MFCD18909628
• PubChem SID: 162059514
• PubChem CID: 25163049

CALCULATED PROPERTIES

• Acid pKa: 19.695667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4723687
• LogD (pH = 7.4): 0.5937374
• Log P: 1.9610307
• Molar Refractivity: 57.4012 cm^3
• Polarizability: 21.309587 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false