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CHEMISTRY
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Chemistry

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Also known as: 105685-11-8, 8-piperazin-1-ylchromen-2-one, Batoprazine [inn], 8-(1-piperazinyl)coumarin, Ezy3pl8q0m, Unii-ezy3pl8q0m

Molecular Formula

C₁₃H₁₄N₂O₂

Molecular Weight

230.26 g/mol

InChI Key

MTYYDFXUUJQQRS-UHFFFAOYSA-N

FDA UNII

EZY3PL8Q0M

1 2D Structure

Batoprazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-piperazin-1-ylchromen-2-one

2.1.2 InChI

InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2

2.1.3 InChI Key

MTYYDFXUUJQQRS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1)C2=CC=CC3=C2OC(=O)C=C3

2.2 Other Identifiers

2.2.1 UNII

EZY3PL8Q0M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 105685-11-8

2. 8-piperazin-1-ylchromen-2-one

3. Batoprazine [inn]

4. 8-(1-piperazinyl)coumarin

5. Ezy3pl8q0m

6. Unii-ezy3pl8q0m

7. Schembl766463

8. N-(coumarin-8-yl)-piperazine

9. Zinc4465

10. Chembl2104650

11. Dtxsid70147254

12. Q4869511

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄N₂O₂
Molecular Weight	230.26 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	230.105527694 g/mol
Monoisotopic Mass	230.105527694 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	323
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