Basic information
- CAS
7460-87-9- Standard SMILES
CCCCOC(=O)c1cc2ccccc2oc1=O- InChIKey
DNSDRVXHFSEQRO-UHFFFAOYSA-N- Molecular formula
- C14H14O4
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.08920892
Names & identifiers
- Preferred name
- Butyl coumarin-3-carboxylate
- IUPAC
- butyl 2-oxochromene-3-carboxylate
- English name
- butyl 2-oxo-2H-chromene-3-carboxylate
- Molecular formula
- C14H14O4
- Molecular weight
- 246.25856
Names & synonyms
7460-87-9Butyl coumarin-3-carboxylateNSC 404236BRN 0228192H6ZG79VP132H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-, BUTYL ESTERAI3-03579NSC-404236UNII-H6ZG79VP132-Oxo-2H-1-benzopyran-3-carboxylic acid butyl esterDTXSID202255764-18-00-05570 (Beilstein Handbook Reference)
Show more names
RefChem:200011DTXCID50148067butyl 2-oxochromene-3-carboxylatebutyl 2-oxo-2H-chromene-3-carboxylateButyl 2-oxo-2H-1-benzopyran-3-carboxylateSCHEMBL4905483NSC404236AKOS001718678
Database identifiers
- CAS
7460-87-9- PubChem CID
- 24044
- DTXSID
DTXSID20225576- UNII
- H6ZG79VP13
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- FDA UNII
- 6 ZG79VP13 · H6ZG79VP13
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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