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

• ChemBase ID: 804257
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(CC1)(C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10O4/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: NZZVDTIYQUASAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-BENZO[1,3]DIOXOL-5-YL-CYCLOPROPANECARBOXYLIC ACID

Database IDs

• CAS Number: 862574-89-8

CALCULATED PROPERTIES

• Acid pKa: 3.5172935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10554042
• LogD (pH = 7.4): -1.5006462
• Log P: 1.8695023
• Molar Refractivity: 50.4058 cm^3
• Polarizability: 19.996334 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%