Diethyl (pyridin-2-yl)propanedioate

HCID 331545
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Basic information

CAS
39541-69-0
Standard SMILES
CCOC(=O)C(C(=O)OCC)c1ccccn1
InChIKey
YIXXSVCHEKAGMZ-UHFFFAOYSA-N
Molecular formula
C12H15NO4
Average molar mass
237.25 g/mol
Monoisotopic mass
237.10010796

Names & identifiers

Preferred name
Diethyl (pyridin-2-yl)propanedioate
IUPAC
diethyl 2-pyridin-2-ylpropanedioate
English name
2-Pyridin-2-yl-malonic acid diethyl ester
Molecular formula
C12H15NO4
Molecular weight
237.25

Names & synonyms

39541-69-0DTXSID30318024Diethyl (pyridin-2-yl)propanedioateRefChem:337713DTXCID70269147diethyl 2-(pyridin-2-yl)malonatediethyl 2-pyridin-2-ylpropanedioate1,3-DIETHYL 2-(PYRIDIN-2-YL)PROPANEDIOATE2-Pyridin-2-yl-malonic acid diethyl esterNSC324624Diethyl 2-(2-pyridyl)malonateSCHEMBL1162993
Show more names
Ticagrelor Impurity 243Propanedioic acid, 2-(2-pyridinyl)-, 1,3-diethyl ester
diethyl 2-(3'-pyridyl)malonateDiethyl 2-Pyridin-2-yl-malonateYIXXSVCHEKAGMZ-UHFFFAOYSA-Ndiethyl 2-(2-pyridyl)propanedioateMFCD06204605AKOS006266106HS-5938NSC-324624

Database identifiers

CAS
39541-69-0
PubChem CID
331545
DTXSID
DTXSID30318024
Nikkaji
J2.496.045E

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
65.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
7
Heavy atoms
17

Physicochemical properties

Boiling point
143 °C · 143 °C(Press: 0.12 Torr)
Density
1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.
2 · Storage temp. 2-8°C
pka
11.98 · 11.98±0.19(Predicted)
Appearance
Light yellow to yellow Oil

Chemistry & industry

Suppliers11 total

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
苏州施亚生物科技有限公司17715136450 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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