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CAS 69312-43-2

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CHEMISTRY

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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 Formula	C₈H₈Cl₂N₂O₂
Molecular Weight	235.06 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.1
Heavy Atom Count	14
Formal Charge	0
Complexity	214
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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