CAS 1160293-27-5 manufacturers and suppliers on PharmaCompass

CAS 1160293-27-5

ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

Virtual Booth

Contact Supplier

Cohance Lifesciences, offers full range of CDMO services for small molecule APIs, intermediates, ADCs, Pellets and Formulations.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 29 Related Intermediates

2 Suppliers
2 End Use APIs
29 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 1160293-27-5, Dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate, Propanedioic acid, 2-[4-(methoxycarbonyl)-2-nitrophenyl]-, 1,3-dimethyl ester, Methyl 4-(di(methoxycarbonyl)methyl)-3-nitrobenzoate, Schembl12138038, Dtxsid60729200

Molecular Formula

C₁₃H₁₃NO₈

Molecular Weight

311.24 g/mol

InChI Key

PMCBNFSIKVRNNK-UHFFFAOYSA-N

1 2D Structure

CAS 1160293-27-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate

2.1.2 InChI

InChI=1S/C13H13NO8/c1-20-11(15)7-4-5-8(9(6-7)14(18)19)10(12(16)21-2)13(17)22-3/h4-6,10H,1-3H3

2.1.3 InChI Key

PMCBNFSIKVRNNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC(=C(C=C1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1160293-27-5

2. Dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate

3. Propanedioic Acid, 2-[4-(methoxycarbonyl)-2-nitrophenyl]-, 1,3-dimethyl Ester

4. Methyl 4-(di(methoxycarbonyl)methyl)-3-nitrobenzoate

5. Schembl12138038

6. Dtxsid60729200

7. Mfcd22375002

8. Zinc85471816

9. As-20149

10. Da-32554

11. Ft-0769135

12. A927616

13. Dimethyl [4-(methoxycarbonyl)-2-nitrophenyl]propanedioate

14. [4-(methoxycarbonyl)-2-nitrophenyl]malonic Acid Dimethyl Ester

15. 1,3-dimethyl2-[4-(methoxycarbonyl)-2-nitrophenyl]propanedioate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₈
Molecular Weight	311.24 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	311.06411637 g/mol
Monoisotopic Mass	311.06411637 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441
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