ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 2449
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: CCOC(=O)c1cc2ccc(cc2oc1=O)O
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
• InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-2-oxochromene-3-carboxylate
• Synonyms: Ethyl umbelliferone-3-carboxylate; 7-Hydroxycoumarin-3-carboxylic acid ethyl ester; 7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 6093-71-6
• MDL Number: MFCD00017641
• PubChem SID: 24895820; 160965900; 46504817
• PubChem CID: 5289613

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.672164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8001797
• LogD (pH = 7.4): 1.6186317
• Log P: 1.8030727
• Molar Refractivity: 59.1215 cm^3
• Polarizability: 22.655472 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -2.46
• Solubility (Water): 8.06e-01 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... MIF(4282)

Product Information

• Purity: ~98%

DETAILS

DrugBank - DB02728

Drug information: experimental