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Methyl2-isocyanatoacetate

Methyl2-isocyanatoacetate structure

Methyl2-isocyanatoacetate 

structure
  • CAS No:

    30988-17-1

  • Formula:

    C4H5NO3

  • Chemical Name:

    Methyl2-isocyanatoacetate

  • Synonyms:

    Acetic acid, isocyanato-, Methyl ester;N-Carbonylglycine Methyl Ester;Methyl 2-isocyanatoacetate;Acetic acid, 2-isocyanato-, methyl ester;Daprodustat Impurity 18

Methyl2-isocyanatoacetate Basic Attributes

115.09

115.026943022

807-174-4

DTXSID80377742

2929109000

Characteristics

55.73000

-0.50480

1.13±0.1 g/cm3

73 °C(Press: 19 Torr)

Safety Information

|Warning|H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Methyl2-isocyanatoacetate Use and Manufacturing

Methyl 2-isocyanatoacetate is used in the synthesis of caplain inhibitors which are urea based. Also used in the preparation of CCK-B/gastrin receptor antagonists.

Computed Properties

Molecular Weight:115.09
XLogP3:1.1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:115.026943022
Monoisotopic Mass:115.026943022
Topological Polar Surface Area:55.7
Heavy Atom Count:8
Complexity:125
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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