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2D Structure
Also known as: 931395-73-2, 5-chloro-6-[4-(ethoxycarbonyl)piperidino]-nicotinic acid, 5-chloro-6-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine-3-carboxylic acid, 5-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid, 5-chloro-6-(4-(ethoxycarbonyl)piperidin-1-yl)nicotinic acid, Schembl5314024
Molecular Formula
C14H17ClN2O4
Molecular Weight
312.75  g/mol
InChI Key
JEMRGZNDPCCZNF-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
2.1.2 InChI
InChI=1S/C14H17ClN2O4/c1-2-21-14(20)9-3-5-17(6-4-9)12-11(15)7-10(8-16-12)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)
2.1.3 InChI Key
JEMRGZNDPCCZNF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1CCN(CC1)C2=C(C=C(C=N2)C(=O)O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 931395-73-2

2. 5-chloro-6-[4-(ethoxycarbonyl)piperidino]-nicotinic Acid

3. 5-chloro-6-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine-3-carboxylic Acid

4. 5-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic Acid

5. 5-chloro-6-(4-(ethoxycarbonyl)piperidin-1-yl)nicotinic Acid

6. Schembl5314024

7. Mfcd11840997

8. Zinc29753706

9. Akos005072542

10. Gc-0760

11. Sb17774

12. Cs-0056796

13. P11195

14. 5-chloro-6-(4-(ethoxycarbonyl)piperidin-1-yl)nicotinicacid

2.3 Create Date
2009-05-29
3 Chemical and Physical Properties
Molecular Weight 312.75 g/mol
Molecular Formula C14H17ClN2O4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass312.0876847 g/mol
Monoisotopic Mass312.0876847 g/mol
Topological Polar Surface Area79.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1