[2-(carbamimidamidoamino)propan-2-yl]phosphinic acid

• ChemBase ID: 83746
• Molecular Formular: C4H13N4O2P
• Molecular Mass: 180.145381
• Monoisotopic Mass: 180.07761231
• SMILES: P(=O)(C(NNC(=N)N)(C)C)O
• Canonical SMILES: NC(=N)NNC(P(=O)O)(C)C
• InChI: InChI=1S/C4H13N4O2P/c1-4(2,11(9)10)8-7-3(5)6/h8,11H,1-2H3,(H,9,10)(H4,5,6,7)
• InChIKey: IXJFNKNBRDPBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(carbamimidamidoamino)propan-2-yl]phosphinic acid
• IUPAC Traditional name: 2-(carbamimidamidoamino)propan-2-ylphosphinic acid
• Synonyms: 1-{2-[amino(imino)methyl]hydrazino}-1-methylethylphosphinic acid

Database IDs

• MDL Number: MFCD00179053
• PubChem SID: 162070863
• PubChem CID: 6365053

CALCULATED PROPERTIES

• Acid pKa: -0.0956251
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.9929377
• LogD (pH = 7.4): -0.9670232
• Log P: -0.9667926
• Molar Refractivity: 73.572 cm^3
• Polarizability: 16.401066 Å^3
• Polar Surface Area: 111.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true