7-propoxy-2H-chromene-3-carboxylic acid

• ChemBase ID: 258638
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C1(=Cc2c(OC1)cc(cc2)OCCC)C(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1)OCC(=C2)C(=O)O
• InChI: InChI=1S/C13H14O4/c1-2-5-16-11-4-3-9-6-10(13(14)15)8-17-12(9)7-11/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)
• InChIKey: OJFOAOYCGCZPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-propoxy-2H-chromene-3-carboxylic acid
• Synonyms: 7-propoxy-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444915
• PubChem SID: 164314548
• PubChem CID: 16228348

CALCULATED PROPERTIES

• Acid pKa: 3.451188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2948814
• LogD (pH = 7.4): -1.0559666
• Log P: 2.3334305
• Molar Refractivity: 63.1294 cm^3
• Polarizability: 24.200283 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%