methyl 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59875
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C12H10O5/c1-16-11(14)4-7-5-12(15)17-10-6-8(13)2-3-9(7)10/h2-3,5-6,13H,4H2,1H3
• InChIKey: YRNMDWOVAZLMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15991-13-6
• MDL Number: MFCD01463811
• PubChem SID: 162064638
• PubChem CID: 5395514

CALCULATED PROPERTIES

• Acid pKa: 7.7575955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0470318
• LogD (pH = 7.4): 0.8925725
• Log P: 1.0494099
• Molar Refractivity: 58.847 cm^3
• Polarizability: 22.655844 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.679

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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