1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid

• ChemBase ID: 11419
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C1(=O)OC(C(=O)O)Cc2c1cccc2
• Canonical SMILES: OC(=O)C1OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C10H8O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)
• InChIKey: AMDCSPFANXXWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2-benzopyran-3-carboxylic acid
• Synonyms: 1-Oxo-isochroman-3-carboxylic acid; 1-oxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

Database IDs

• CAS Number: 5762-27-6
• MDL Number: MFCD00483639
• PubChem SID: 160974726
• PubChem CID: 265277

CALCULATED PROPERTIES

• Acid pKa: 3.183877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78587276
• LogD (pH = 7.4): -1.9416851
• Log P: 1.5065509
• Molar Refractivity: 47.2228 cm^3
• Polarizability: 18.27976 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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