2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid

• ChemBase ID: 119490
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1CC(=O)Oc2c1cccc2
• InChI: InChI=1S/C11H10O4/c12-10(13)5-7-6-11(14)15-9-4-2-1-3-8(7)9/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: ZDPBLVCNDJAERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid
• IUPAC Traditional name: (2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetic acid
• Synonyms: 2-(2-oxochroman-4-yl)acetic acid

Database IDs

• PubChem SID: 162107976
• PubChem CID: 3825461

CALCULATED PROPERTIES

• Acid pKa: 3.865483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34146547
• LogD (pH = 7.4): -1.9335663
• Log P: 1.2975155
• Molar Refractivity: 51.2703 cm^3
• Polarizability: 20.113056 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds