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913613-82-8

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CHEMISTRY

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Chemistry

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Also known as: 913613-82-8, 7-(4-chlorobutoxy)-1h-quinolin-2-one, 7-(4-chlorobutoxy)-2(1h)-quinolinone, 838eu5n8e5, 7-(4-chlorobutoxy)-1h-quinoline-2-one, Unii-838eu5n8e5

Molecular Formula

C₁₃H₁₄ClNO₂

Molecular Weight

251.71 g/mol

InChI Key

DPQAKBJISUNJNK-UHFFFAOYSA-N

FDA UNII

838EU5N8E5

CAS 913613-82-8

1 2D Structure

CAS 913613-82-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(4-chlorobutoxy)-1H-quinolin-2-one

2.1.2 InChI

InChI=1S/C13H14ClNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9H,1-2,7-8H2,(H,15,16)

2.1.3 InChI Key

DPQAKBJISUNJNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC2=C1C=CC(=O)N2)OCCCCCl

2.2 Other Identifiers

2.2.1 UNII

838EU5N8E5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 913613-82-8

2. 7-(4-chlorobutoxy)-1h-quinolin-2-one

3. 7-(4-chlorobutoxy)-2(1h)-quinolinone

4. 838eu5n8e5

5. 7-(4-chlorobutoxy)-1h-quinoline-2-one

6. Unii-838eu5n8e5

7. Schembl1038841

8. Amy3598

9. Dtxsid40717908

10. Mfcd21496328

11. Zinc71973401

12. Akos025146487

13. Sb71876

14. 7-(4-chlorobutoxy)quinoline-2(1h)-one

15. As-44108

16. Db-050221

17. Ft-0699593

2.4 Create Date

2012-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄ClNO₂
Molecular Weight	251.71 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	251.0713064 g/mol
Monoisotopic Mass	251.0713064 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	293
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

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