CAS 109113-72-6

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Also known as: 109113-72-6, Quinazoline, 2-(chloromethyl)-4-methyl-, Nsc-48971, Kc7bth55vt, 2-chloromethyl-4-methylquinazoline, Mfcd09807547

Molecular Formula

C₁₀H₉ClN₂

Molecular Weight

192.64 g/mol

InChI Key

UHCUBOJGMLASBY-UHFFFAOYSA-N

FDA UNII

KC7BTH55VT

1 2D Structure

CAS 109113-72-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(chloromethyl)-4-methylquinazoline

2.1.2 InChI

InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3

2.1.3 InChI Key

UHCUBOJGMLASBY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC(=NC2=CC=CC=C12)CCl

2.2 Other Identifiers

2.2.1 UNII

KC7BTH55VT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 109113-72-6

2. Quinazoline, 2-(chloromethyl)-4-methyl-

3. Nsc-48971

4. Kc7bth55vt

5. 2-chloromethyl-4-methylquinazoline

6. Mfcd09807547

7. 2-(chloromethyl)-4-methyl-quinazoline

8. Nsc48971

9. Unii-kc7bth55vt

10. Schembl637147

11. Amy309

12. Dtxsid40287111

13. 2-(chloromethyl)-4-methylquizoline

14. 2-chloromethyl-4-methyl-quinazoline

15. Bcp04760

16. Cs-m2666

17. Zinc1681137

18. Bbl037031

19. Stl560141

20. Akos000165603

21. Gs-3878

22. Sb17650

23. 2-(chloro Methyl)-4-methyl Quinazoline

24. Ac-26252

25. Sy020590

26. (4-methyl-quinazolin-2-yl)-methylchloride

27. Db-050603

28. Ft-0697295

29. En300-29653

30. A1-00286

31. J-506297

32. Quinazoline, 2-(chloromethyl)-4-methyl-; 2-(chloromethyl)-4-methyl-quinazoline

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉ClN₂
Molecular Weight	192.64 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	192.0454260 g/mol
Monoisotopic Mass	192.0454260 g/mol
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	174
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