[2-(1-methylcarbamimidamido)ethoxy]phosphonic acid

• ChemBase ID: 287141
• Molecular Formular: C4H12N3O4P
• Molecular Mass: 197.129541
• Monoisotopic Mass: 197.05654251
• SMILES: NC(=N)N(C)CCOP(=O)(O)O
• Canonical SMILES: NC(=N)N(CCOP(=O)(O)O)C
• InChI: InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)
• InChIKey: FOIPWTMKYXWFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-methylcarbamimidamido)ethoxy]phosphonic acid; [2-(N-methylcarbamimidamido)ethoxy]phosphonic acid
• IUPAC Traditional name: aplodan
• Synonyms: 2-(1-Methylguanidino)ethyl dihydrogen phosphate

Database IDs

• CAS Number: 6903-79-3
• MDL Number: MFCD00868297
• PubChem SID: 180672672
• PubChem CID: 23342

CALCULATED PROPERTIES

• Acid pKa: 1.4759429
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.94407
• LogD (pH = 7.4): -2.8404298
• Log P: -1.9054272
• Molar Refractivity: 53.0933 cm^3
• Polarizability: 16.299362 Å^3
• Polar Surface Area: 119.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%