3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 3821
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)Cc1cc(OC)c(cc1)OC
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1OC
• InChI: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
• InChIKey: LHHKQWQTBCTDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: 3-(3,4-Dimethoxyphenyl)propionic acid; 3-(3,4-Dimethoxyphenyl)Propionic Acid; 3-(3,4-Dimethoxyphenyl)propanoic acid; 3,4-Dimethoxyhydrocinnamic acid; 3-(3,4-Dimethoxyphenyl)propionic acid 99%; 3,4-二甲氧基氢化肉桂酸; 3-(3,4-二甲氧基苯基)丙酸

Database IDs

• CAS Number: 2107-70-2
• EC Number: 218-288-3
• MDL Number: MFCD00002774
• Beilstein Number: 2696272
• PubChem SID: 160967258; 24849979; 46507340
• PubChem CID: 75019

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0512753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2799009
• LogD (pH = 7.4): -1.3887048
• Log P: 1.7402202
• Molar Refractivity: 54.893 cm^3
• Polarizability: 21.428371 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -2.49
• Solubility (Water): 6.82e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 96-97 °C(lit.); 96-99°C; 97-98°C; 98-100 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CH2CH2CO2H

DETAILS

DrugBank - DB04208

Drug information: experimental

Sigma Aldrich - 162345

Packaging
10, 50 g in poly bottle