(2E)-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 279830
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: O1c2c(C=C(/C=C/C(=O)O)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)/C=C/C(=O)O
• InChI: InChI=1S/C13H12O4/c1-16-11-4-2-3-10-7-9(5-6-12(14)15)8-17-13(10)11/h2-7H,8H2,1H3,(H,14,15)/b6-5+
• InChIKey: VOWHRRQLIMGPOO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(8-methoxy-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444956
• PubChem SID: 164335740
• PubChem CID: 16228388

CALCULATED PROPERTIES

• Acid pKa: 3.906685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22987422
• LogD (pH = 7.4): -1.380998
• Log P: 1.8291266
• Molar Refractivity: 64.1003 cm^3
• Polarizability: 23.958204 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%