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CAS 931395-73-2

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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

CAS 931395-73-2

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 Formula	C₁₄H₁₇ClN₂O₄
Molecular Weight	312.75 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	312.0876847 g/mol
Monoisotopic Mass	312.0876847 g/mol
Topological Polar Surface Area	79.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	385
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1