2-[3,5-bis(carboxymethyl)phenyl]acetic acid

• ChemBase ID: 152023
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: c1c(cc(cc1CC(=O)O)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(CC(=O)O)cc(c1)CC(=O)O
• InChI: InChI=1S/C12H12O6/c13-10(14)4-7-1-8(5-11(15)16)3-9(2-7)6-12(17)18/h1-3H,4-6H2,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: AJEIBHNKBLRDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(carboxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [3,5-bis(carboxymethyl)phenyl]acetic acid
• Synonyms: 1,3,5-Tris(carboxymethyl)benzene; Benzene-1,3,5-triacetic acid; 1,3,5-三(羧甲基)苯; 均苯三乙酸

Database IDs

• CAS Number: 4435-67-0
• MDL Number: MFCD03095533
• Beilstein Number: 9300288
• PubChem SID: 24850474; 162246169
• PubChem CID: 348720

CALCULATED PROPERTIES

• Acid pKa: 3.3857775
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7252493
• LogD (pH = 7.4): -8.551199
• Log P: 0.8864907
• Molar Refractivity: 59.9808 cm^3
• Polarizability: 23.072094 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C12H12O6

DETAILS

Sigma Aldrich - 17383

Other Notes
Building block and core molecule for generating diverse libraries in combinatorial chemistry1; preparation of giant propeller molecules2,3,4
Packaging
500 mg in poly tube