Ethyl 4-oxo-4-(2-pyridyl)butyrate

HCID 10104463
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Basic information

CAS
26749-23-5
Standard SMILES
CCOC(=O)CCC(=O)c1ccccn1
InChIKey
XCERJELJQXCHPA-UHFFFAOYSA-N
Molecular formula
C11H13NO3
Average molar mass
207.23 g/mol
Monoisotopic mass
207.08954328

Names & identifiers

Preferred name
Ethyl 4-oxo-4-(2-pyridyl)butyrate
IUPAC
ethyl 4-oxo-4-pyridin-2-ylbutanoate
English name
4-OXO-4-PYRIDIN-2-YL-BUTYRIC ACID ETHYL ESTER
Molecular formula
C11H13NO3
Molecular weight
207.23

Names & synonyms

26749-23-5ETHYL 4-OXO-4-(2-PYRIDYL)BUTYRATEethyl 4-oxo-4-(pyridin-2-yl)butanoateMFCD013203544-OXO-4-PYRIDIN-2-YL-BUTYRIC ACID ETHYL ESTERethyl 4-oxo-4-pyridin-2-ylbutanoateSCHEMBL6158035DTXSID40435650XCERJELJQXCHPA-UHFFFAOYSA-Nethyl 4-oxo-4-(2-pyridyl)butanoateAKOS015154993ethyl4-oxo-4-(pyridin-2-yl)butanoate
Show more names
2-Pyridinebutanoic acid, γ-oxo-, ethyl ester
G81414F207878

Database identifiers

CAS
26749-23-5
PubChem CID
10104463
DTXSID
DTXSID40435650
Nikkaji
J1.852.407D

Properties

Computed structural properties

XLogP
1
Topological polar surface area
56.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
15

Physicochemical properties

Boiling point
135 · 135-140 °C(Press: 0.2 Torr)
Density
1.128 · 1.128±0.06 g/cm3(Predicted)
pka
2.77 · 2.77±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
317 · H317-H319

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H317-H319
Precautionary statements
P411+P235-P280-P305+P351+P338

Chemistry & industry

Suppliers3 total

杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]

Related reactions

7 records
New reaction record

Compound notes

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