1H,2H,3H-naphtho[2,1-b]pyran-2-carboxylic acid

• ChemBase ID: 279692
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c12CC(C(=O)O)COc2ccc2c1cccc2
• Canonical SMILES: OC(=O)C1COc2c(C1)c1ccccc1cc2
• InChI: InChI=1S/C14H12O3/c15-14(16)10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-8-10/h1-6,10H,7-8H2,(H,15,16)
• InChIKey: WOGFRQYQWSZVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-naphtho[2,1-b]pyran-2-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H-naphtho[2,1-b]pyran-2-carboxylic acid
• Synonyms: 2,3-dihydro-1H-benzo[f]chromene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444780
• PubChem SID: 164335602
• PubChem CID: 16228218

CALCULATED PROPERTIES

• Acid pKa: 4.3092794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4522974
• LogD (pH = 7.4): -0.28805763
• Log P: 2.6681604
• Molar Refractivity: 62.9679 cm^3
• Polarizability: 25.653343 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%