CAS 6629-04-5 N-Cyanoacetylethylcarbamate (HCID 23112)

Names & identifiers

Preferred name: N-Cyanoacetylethylcarbamate
IUPAC: ethyl N-(2-cyanoacetyl)carbamate
English name: N-Cyanoacetylurethane
Molecular formula: C6H8N2O3
Molecular weight: 156.14

Names & synonyms

N-Cyanoacetylurethane6629-04-5ethyl N-(2-cyanoacetyl)carbamateEthyl cyanoacetylcarbamateCyanoacetylurethanN-CyanoacetylethylcarbamateEthyl cyanacetylcarbamateN-Cyanoacetyl ethyl carbamateCarbamic acid, (cyanoacetyl)-, ethyl esterEINECS 229-615-47L18CT33BNNSC 59709

Show more names

N-Cyanourethane2-CyanoacetylurethaneEthyl (2-cyanoacetyl)Methotrexate Impurity 50N-Cyanoacetylurethane 98%

NSC-59709BRN 12106054-03-00-00049 (Beilstein Handbook Reference)RefChem:829509229-615-4InChI=1/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10Ethyl (2-cyanoacetyl)carbamateMFCD00001937

Database identifiers

CAS: 6629-04-5
PubChem CID: 23112
DTXSID: DTXSID50216497
UNII: 7L18CT33BN
EC Number: 229-615-4
Nikkaji: J35.097D

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 167 · 167-169 °C (lit.)
Boiling point: 280.35 °C · 280.35°C (rough estimate)
Density: 1.197 · 1.197
refractive index: 1.501 · 1.5010 (estimate)
storage temp.: 2 · 2-8°C
solubility: DMSO, Methanol
form: Solid
pka: 3.46 · 3.46±0.10(Predicted)
color: Pale Yellow
InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChIKey: HSOGVWWWGVFXGF-UHFFFAOYSA-N
SMILES: C(OCC)(=O)NC(CC#N)=O
FDA UNII: 7 L18CT33BN · 7L18CT33BN
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 3480000 · EZ3480000
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: EZ3480000
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

UsesN-Cyanoacetylurethane is used in the synthesis of inhibitors targetting the PDZ domain of PICK1, which is a potential target for brain ischemia, pain and addiction illnesses. Also it is used in the synthesis of cathespin K inhibitors.