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CHEMISTRY

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Chemistry

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Also known as: 127861-30-7, Nsc222736, 4-pyrimidinecarboxylic acid, 2-chloro-6-methoxy-, methyl ester, Schembl1760242, Dtxsid50310207, 2-chloro-6-methoxypyrimidine-4-carboxylic acid methyl ester

Molecular Formula

C₇H₇ClN₂O₃

Molecular Weight

202.59 g/mol

InChI Key

OBFFZLIOVNLYIL-UHFFFAOYSA-N

CAS 127861-30-7

1 2D Structure

CAS 127861-30-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-chloro-6-methoxypyrimidine-4-carboxylate

2.1.2 InChI

InChI=1S/C7H7ClN2O3/c1-12-5-3-4(6(11)13-2)9-7(8)10-5/h3H,1-2H3

2.1.3 InChI Key

OBFFZLIOVNLYIL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=NC(=NC(=C1)C(=O)OC)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127861-30-7

2. Nsc222736

3. 4-pyrimidinecarboxylic Acid, 2-chloro-6-methoxy-, Methyl Ester

4. Schembl1760242

5. Dtxsid50310207

6. 2-chloro-6-methoxypyrimidine-4-carboxylic Acid Methyl Ester

7. Cfa86130

8. Zinc1756589

9. Mfcd09952103

10. Mb08267

11. Nsc-222736

12. Am806004

13. As-39586

14. Cs-0038749

15. Methyl2-chloro-6-methoxypyrimidine-4-carboxylate

16. 2-chloro-6-methoxy-pyrimidine-4-carboxylic Acid Methyl Ester

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₇ClN₂O₃
Molecular Weight	202.59 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	202.0145198 g/mol
Monoisotopic Mass	202.0145198 g/mol
Topological Polar Surface Area	61.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	191
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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