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Also known as: 69312-43-2, Isopropanyl 2,4-dichloropyrimidine-5-carboxylate, Propan-2-yl 2,4-dichloropyrimidine-5-carboxylate, Mfcd28167986, 5-pyrimidinecarboxylic acid, 2,4-dichloro-, 1-methylethyl ester, Schembl3865834
Molecular Formula
C8H8Cl2N2O2
Molecular Weight
235.06  g/mol
InChI Key
YRJUHXRUVTWBKE-UHFFFAOYSA-N

CAS 69312-43-2
1 2D Structure

CAS 69312-43-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl 2,4-dichloropyrimidine-5-carboxylate
2.1.2 InChI
InChI=1S/C8H8Cl2N2O2/c1-4(2)14-7(13)5-3-11-8(10)12-6(5)9/h3-4H,1-2H3
2.1.3 InChI Key
YRJUHXRUVTWBKE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)C1=CN=C(N=C1Cl)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 69312-43-2

2. Isopropanyl 2,4-dichloropyrimidine-5-carboxylate

3. Propan-2-yl 2,4-dichloropyrimidine-5-carboxylate

4. Mfcd28167986

5. 5-pyrimidinecarboxylic Acid, 2,4-dichloro-, 1-methylethyl Ester

6. Schembl3865834

7. Akos025147228

8. Am10829

9. Sb60470

10. As-47701

11. Sy237853

12. Cs-0085444

13. Isopropyl2,4-dichloropyrimidine-5-carboxylate

14. F15606

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 235.06 g/mol
Molecular Formula C8H8Cl2N2O2
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area52.1
Heavy Atom Count14
Formal Charge0
Complexity214
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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