2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 130659
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1cc(ccc1CC(C(=O)O)O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)O)O
• InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
• InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: hydroxyphenyllactic acid
• Synonyms: DL-p-Hydroxyphenyllactic acid; 3-(4-羟基苯基)-2-羟基丙酸; 3-(4-羟基苯基)乳酸

Database IDs

• CAS Number: 6482-98-0
• MDL Number: MFCD00010514
• PubChem SID: 162224937; 24895563
• PubChem CID: 9378

CALCULATED PROPERTIES

• Acid pKa: 3.5839648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0299335
• LogD (pH = 7.4): -2.4710226
• Log P: 0.88093156
• Molar Refractivity: 45.4397 cm^3
• Polarizability: 17.64625 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• 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% (HPLC)

DETAILS

Sigma Aldrich - H3253

包装
1 g in poly bottle
100, 500 mg in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H3253.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.