2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 8400
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1(cc(cc(c1O)OC)CC(=O)O)OC
• Canonical SMILES: COc1cc(CC(=O)O)cc(c1O)OC
• InChI: InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
• InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (4-hydroxy-3,5-dimethoxyphenyl)acetic acid
• Synonyms: 3,5-DIMETHOXY-4-HYDROXY-PHENYLACETIC ACID; 3,5-Dimethoxy-4-hydroxyphenylacetic acid; 3,5-Dimethoxy-4-hydroxyphenylacetic acid; 3,5-二甲氧基-4-羟基苯乙酸

Database IDs

• CAS Number: 4385-56-2
• EC Number: 224-494-4
• MDL Number: MFCD00016834
• PubChem SID: 160971707; 24882409
• PubChem CID: 78093

CALCULATED PROPERTIES

• Acid pKa: 3.5760326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9264453
• LogD (pH = 7.4): -2.364054
• Log P: 0.99208623
• Molar Refractivity: 52.2729 cm^3
• Polarizability: 20.254496 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C; 127-131 °C(lit.); 127-131°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12O5

DETAILS

MP Biomedicals - 05210980

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 631310

Packaging
1, 5 g in glass bottle