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

• ChemBase ID: 252905
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(=Cc2c(OC1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OCC(=C2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-14-9-3-2-7-4-8(11(12)13)6-15-10(7)5-9/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: AYKKNCZWZNXBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57543-60-9
• MDL Number: MFCD04114606
• PubChem SID: 164308815
• PubChem CID: 11117206

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5556257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48403716
• LogD (pH = 7.4): -1.9039149
• Log P: 1.4541001
• Molar Refractivity: 53.8568 cm^3
• Polarizability: 20.53391 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%; 98%