3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanoic acid

• ChemBase ID: 283763
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(C(Cc1cc2c(OCO2)cc1)C)O
• Canonical SMILES: OC(=O)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H12O4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)
• InChIKey: DBXAHUCZEXVUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanoic acid
• Synonyms: 3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanoic acid; 2-Methyl-3-[(3,4-methylenedioxy)phenyl]propionic acid; alpha-Methyl-1,3-benzodioxole-5-propionic acid; 2-甲基-3-[(3,4-二氧亚甲基)苯基]丙酸

Database IDs

• CAS Number: 77269-66-0
• MDL Number: MFCD06203229
• PubChem SID: 180669294
• PubChem CID: 19614615

CALCULATED PROPERTIES

• Acid pKa: 3.8128455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53199273
• LogD (pH = 7.4): -1.0346538
• Log P: 2.2217824
• Molar Refractivity: 52.308 cm^3
• Polarizability: 20.710499 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%