2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 262196
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C12H10O4/c1-7-2-3-9-8(5-11(13)14)6-12(15)16-10(9)4-7/h2-4,6H,5H2,1H3,(H,13,14)
• InChIKey: VDQLZKYCWITDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (7-methyl-2-oxochromen-4-yl)acetic acid
• Synonyms: (7-methyl-2-oxo-2H-chromen-4-yl)acetic acid; 2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid

Database IDs

• CAS Number: 50402-83-0
• MDL Number: MFCD00458353
• PubChem SID: 164318106
• PubChem CID: 370162

CALCULATED PROPERTIES

• Acid pKa: 3.8584933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0747777
• LogD (pH = 7.4): -1.5140377
• Log P: 1.7205025
• Molar Refractivity: 57.1382 cm^3
• Polarizability: 21.690525 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%