CAS 2999-46-4

Seqens is an integrated global leader in pharmaceutical solutions & specialty ingredients & provides custom-made solutions.

Virtual Booth

Contact Supplier

AbbVie CDMO has been working with global companies to develop, manufacture & scale biopharmaceutical products.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

3 Suppliers, 1 End Use APIs, 2 Related Intermediates

3 Suppliers
1 End Use APIs
2 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 2999-46-4, Ethyl 2-isocyanoacetate, Isocyanoacetic acid ethyl ester, Ethylisocyanoacetate, Acetic acid, isocyano-, ethyl ester, Mfcd00000007

Molecular Formula

C₅H₇NO₂

Molecular Weight

113.11 g/mol

InChI Key

FPULFENIJDPZBX-UHFFFAOYSA-N

1 2D Structure

CAS 2999-46-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-isocyanoacetate

2.1.2 InChI

InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3

2.1.3 InChI Key

FPULFENIJDPZBX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C[N+]#[C-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2999-46-4

2. Ethyl 2-isocyanoacetate

3. Isocyanoacetic Acid Ethyl Ester

4. Ethylisocyanoacetate

5. Acetic Acid, Isocyano-, Ethyl Ester

6. Mfcd00000007

7. Einecs 221-077-9

8. Acetic Acid, 2-isocyano-, Ethyl Ester

9. Ethyl Iso-cyanoacetate

10. Ethyl Isocyano-acetate

11. Ethyl 2-isocyanoacetat

12. Ethyl Isocyano- Acetate

13. Ethyl-2-isocyanoacetate

14. Schembl7225

15. Ethyl Isocyanoacetate(eica)

16. Isocyano-acetic Acid Ethylester

17. Amy403

18. Isocyano-acetic Acid Ethyl Ester

19. Dtxsid20184078

20. Act02731

21. Bcp11231

22. Str02697

23. Bbl021319

24. Geo-01356

25. Stk894028

26. Zinc59796743

27. Akos005144095

28. Ab00104

29. Sb40700

30. 2-isocyano-acetic Acid Ethyl Ester

31. Db-047686

32. Bb 0262985

33. Ft-0627402

34. I0562

35. En300-50660

36. J-017729

37. J-521262

38. F0001-2483

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₇NO₂
Molecular Weight	113.11 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	113.047678466 g/mol
Monoisotopic Mass	113.047678466 g/mol
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	122
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