[(carbamimidamidoamino)(4-methoxyphenyl)methyl]phosphinic acid

• ChemBase ID: 84911
• Molecular Formular: C9H15N4O3P
• Molecular Mass: 258.214161
• Monoisotopic Mass: 258.08817699
• SMILES: P(=O)(C(c1ccc(cc1)OC)NNC(=N)N)O
• Canonical SMILES: COc1ccc(cc1)C(P(=O)O)NNC(=N)N
• InChI: InChI=1S/C9H15N4O3P/c1-16-7-4-2-6(3-5-7)8(17(14)15)12-13-9(10)11/h2-5,8,12,17H,1H3,(H,14,15)(H4,10,11,13)
• InChIKey: BLGSSKGWJZLIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220145
• PubChem SID: 162072027
• PubChem CID: 6365076

CALCULATED PROPERTIES

• Acid pKa: -0.15444566
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.0937344
• LogD (pH = 7.4): -0.08895137
• Log P: -0.08895193
• Molar Refractivity: 94.8052 cm^3
• Polarizability: 24.767124 Å^3
• Polar Surface Area: 120.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true