2-(phosphonomethyl)pentanedioic acid

• ChemBase ID: 291794
• Molecular Formular: C6H11O7P
• Molecular Mass: 226.121101
• Monoisotopic Mass: 226.02423932
• SMILES: OC(=O)CCC(CP(=O)(O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)CP(=O)(O)O
• InChI: InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
• InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonomethyl)pentanedioic acid
• IUPAC Traditional name: 2-(phosphonomethyl)pentanedioic acid
• Synonyms: 2-(Phosphonomethyl)pentanedioic acid

Database IDs

• CAS Number: 173039-10-6
• MDL Number: MFCD00940167
• PubChem SID: 180677325
• PubChem CID: 10130754

CALCULATED PROPERTIES

• Acid pKa: 1.7918689
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.2933674
• LogD (pH = 7.4): -9.7761965
• Log P: -1.357554
• Molar Refractivity: 43.5277 cm^3
• Polarizability: 17.519823 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%