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

• ChemBase ID: 238483
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: C(#Cc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C#Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H6O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,6H2,(H,11,12)
• InChIKey: ONUOFUQDMINWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoic acid
• Synonyms: 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoic acid

Database IDs

• MDL Number: MFCD00228974
• PubChem SID: 164294393
• PubChem CID: 10987052

CALCULATED PROPERTIES

• Acid pKa: 1.9517936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4623917
• LogD (pH = 7.4): -1.7488266
• Log P: 1.7754372
• Molar Refractivity: 44.2152 cm^3
• Polarizability: 17.793682 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%