2-[4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid

• ChemBase ID: 106870
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: OC(=O)Cc1cc(O)c(CC(=O)O)cc1O
• Canonical SMILES: OC(=O)Cc1cc(O)c(cc1O)CC(=O)O
• InChI: InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: MCLKERLHVBEZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid
• IUPAC Traditional name: [4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid
• Synonyms: 2,5-DIHYDROXY-P-BENZENEDIACETICACID; 2,5-Dihydroxy-1,4-benzenediacetic acid; 2,5-二羟基-1,4-苯二乙酸

Database IDs

• CAS Number: 5488-16-4
• EC Number: 226-819-5
• MDL Number: MFCD00004325
• PubChem SID: 24893349; 162093371
• PubChem CID: 79628

CALCULATED PROPERTIES

• Acid pKa: 3.165525
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2932737
• LogD (pH = 7.4): -6.0725513
• Log P: 0.64161175
• Molar Refractivity: 52.635 cm^3
• Polarizability: 20.118198 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281-283 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Linear Formula: (HO)2C6H2(CH2CO2H)2

DETAILS

MP Biomedicals - 05201695

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D109207

Packaging
5 g in glass bottle