2-[(3-carboxypropoxy)carbonyl](2H4)benzoic acid

• ChemBase ID: 174719
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: c1ccc(c(c1)C(=O)OCCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
• InChIKey: IYTPMLIWBZMBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-carboxypropoxy)carbonyl](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(3-carboxypropoxy)carbonyl](^2H₄)benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid Mono(3-carboxypropyl) Ester-d4; MCPP-d4; Mono(3-carboxypropyl) Phthalate-d4

Database IDs

• PubChem SID: 164230629
• PubChem CID: 71750788

CALCULATED PROPERTIES

• Acid pKa: 2.902148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4817019
• LogD (pH = 7.4): -5.0586123
• Log P: 1.6379629
• Molar Refractivity: 60.8785 cm^3
• Polarizability: 23.2873 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M525637

An isotope labelled derivative of Mono(3-carboxypropyl) Phthalate, a urinary phthalate metabolite.

REFERENCES

• Engel, S., et al.: NeuroToxicol., 30, 522 (2009)
• Samandar, E., et al.: Environ. Res., 109, 641 (2009)
• Berman, T., et al.: Environ. Int., 35, 353 (2009)