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

• ChemBase ID: 16102
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(=Cc2c(OC1)c(OC)ccc2)C(=O)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-14-9-4-2-3-7-5-8(11(12)13)6-15-10(7)9/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: VAOZSTIKIWWEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-methoxy-2H-chromene-3-carboxylic acid
• Synonyms: 8-Methoxy-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 57543-59-6
• MDL Number: MFCD00202018
• PubChem SID: 160979409
• PubChem CID: 2763890

CALCULATED PROPERTIES

• Acid pKa: 3.5838544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45682895
• LogD (pH = 7.4): -1.8945056
• Log P: 1.4541001
• Molar Refractivity: 53.8568 cm^3
• Polarizability: 20.536139 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 240 °C; 239 - 241°C
• Hydrophobicity(logP): 2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Classification: Derivatives & analogs of Natural Compounds