Basic information
- CAS
6468-72-0- Standard SMILES
CCOC(=O)c1cc2cc(C(=O)O)ccc2oc1=O- InChIKey
IQXJOXZOUPRTSS-UHFFFAOYSA-N- Molecular formula
- C13H10O6
- Average molar mass
- 262.21 g/mol
- Monoisotopic mass
- 262.04773803
Names & identifiers
- Preferred name
- 3-Carbethoxy-6-carboxycoumarin
- IUPAC
- 3-ethoxycarbonyl-2-oxochromene-6-carboxylic acid
- English name
- 3-Ethoxycarbonyl-2-oxo-α-chromene-6-carboxylic acid
- Molecular formula
- C13H10O6
- Molecular weight
- 262.21
Names & synonyms
3-Carbethoxy-6-carboxycoumarin6468-72-03-ethoxycarbonyl-2-oxochromene-6-carboxylic acid2-Oxo-2H-1-benzopyran-3,6-dicarboxylic acid 3-ethyl esterBRN 1292162SC-3512H-1-BENZOPYRAN-3,6-DICARBOXYLIC ACID, 2-OXO-, 3-ETHYL ESTERSCHEMBL29707748DTXSID502149733-(Ethoxycarbonyl)-2-oxo-2H-1-benzopyran-6-carboxylic acid3-Ethoxycarbonyl-2-oxo-α-chromene-6-carboxylic acid
Database identifiers
- CAS
6468-72-0- PubChem CID
- 22968
- DTXSID
DTXSID50214973- Nikkaji
- J41.253H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Melting point
- 275 ℃ · 275℃
- Boiling point
- 498.2 · 498.2±45.0 °C(Predicted)
- Density
- 1.442 · 1.442
- pka
- 3.59 · 3.59±0.20(Predicted)
Chemistry & industry
Suppliers2 total
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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