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

• ChemBase ID: 258290
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C1(=Cc2c(OC1)c(O)ccc2)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)c(O)ccc2
• InChI: InChI=1S/C10H8O4/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-4,11H,5H2,(H,12,13)
• InChIKey: LFWKXPMKTCNNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444903
• PubChem SID: 164314200
• PubChem CID: 16228333

CALCULATED PROPERTIES

• Acid pKa: 3.4671593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71503544
• LogD (pH = 7.4): -2.0781245
• Log P: 1.3082061
• Molar Refractivity: 49.3745 cm^3
• Polarizability: 18.637815 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%