Ethyl acetamidocyanoacetate

HCID 95422

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Basic information

CAS: 4977-62-2
Standard SMILES: CCOC(=O)C(C#N)NC(C)=O
InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N
Molecular formula: C7H10N2O3
Average molar mass: 170.17 g/mol
Monoisotopic mass: 170.06914218

Names & identifiers

Preferred name: Ethyl acetamidocyanoacetate
IUPAC: ethyl 2-acetamido-2-cyanoacetate
English name: Ethyl acetamidocyanoacetate
Molecular formula: C7H10N2O3
Molecular weight: 170.17

Names & synonyms

Ethyl acetamidocyanoacetate4977-62-2Acetic acid, (acetylamino)cyano-, ethyl esterethyl 2-(acetylamino)-2-cyanoacetateEINECS 225-624-2AI3-18205DTXSID501292093NSC 8691NSC 49313RefChem:596065DTXCID901722674225-624-2

Show more names

Ac-Gly(2-CN)-OEtEthyl N-Acetyl-2-CyanoglcineEthylacetamidocyanoacetate,98%EthylN-acetyl-2-cyanoglycinateEthyl acetamidocyanoacetate 97%Ethyl (acetylamino)(cyano)acetate

Ethyl 2-acetamido-2-cyanoacetateMFCD00009133N-Acetyl-2-cyanoglycine ethyl esterEthyl acetaminocyanoacetateNSC49313NSC-49313ethyl 2-cyano-2-acetamidoacetateethyl N-acetyl-3-nitriloalaninate

Database identifiers

CAS: 4977-62-2
PubChem CID: 95422
DTXSID: DTXSID501292093
EC Number: 225-624-2
Nikkaji: J80.934I

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 125 · 125-130 °C(lit.)
Boiling point: 347.5 · 347.5±27.0 °C(Predicted)
Density: 1.155 · 1.155±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 15.93 · 15.93±0.46(Predicted)
form: powder
color: white to off-white
BRN: 879845 · 879845
Major Application: peptide synthesis
InChI: InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(NC(C)=O)C#N
CAS DataBase Reference: 4977 · 4977-62-2(CAS DataBase Reference)
NIST Chemistry Reference: -2 · Glycine, n-acetyl-2-cyano-, ethyl ester(4977-62-2)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 10 · 10
Storage Class: 11 · 11 - Combustible Solids

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, 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.