2-Butenoic acid, 3-amino-, ethyl ester

HCID 95308

Notes Reactions

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Basic information

CAS: 7318-00-5
Standard SMILES: CCOC(=O)C=C(C)N
InChIKey: YPMPTULBFPFSEQ-UHFFFAOYSA-N
Molecular formula: C6H11NO2
Average molar mass: 129.16 g/mol
Monoisotopic mass: 129.07897859

Names & identifiers

Preferred name: 2-Butenoic acid, 3-amino-, ethyl ester
IUPAC: ethyl 3-aminobut-2-enoate
English name: 3-Amino-2-butenoic acid ethyl ester
Molecular formula: C6H11NO2
Molecular weight: 129.16

Names & synonyms

2-Butenoic acid, 3-amino-, ethyl esterDTXSID701282400RefChem:468021DTXCID7010409337318-00-53-Amino-2-butenoic Acid Ethyl Esterethyl 3-aminobut-2-enoateEthyl 3-amino-2-butenoate3-Amino-but-2-enoic acid ethyl esterSCHEMBL124631SCHEMBL10529496AKOS025243554

Show more names

ETHYL 3-AMINOCROTONATEEthyl (E)-3-aminobut-2-enoateEthyl β-aminobutenateETHYL B-IMINOBUTYRATEEthyl 3-Amino-2-butanolETHYL BETA-AMINOCROTONATEEthyl 3-Amino-2-butanol 3Ethyl3-Amino-2-butenoate>3-Amino-2-butenoic acid ethyl

E0709F869266

Database identifiers

CAS: 7318-00-5
PubChem CID: 95308
DTXSID: DTXSID701282400

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 33 · 33-35 °C(lit.)
Boiling point: 210 · 210-215 °C(lit.)
Density: 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
refractive index: 1.5 · 1.5-1.502
Flash point: 207 °F · 207 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Methanol
form: Low Melting Solid or Liquid
pka: 5.32 · 5.32±0.70(Predicted)
color: Slightly yellow
InChI: InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3
InChIKey: YPMPTULBFPFSEQ-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C=C(N)C
CAS DataBase Reference: 7318 · 7318-00-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Butenoic acid, 3-amino-, ethyl ester(7318-00-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-27-28-36/37/39-45-24/25
RIDADR: 3263 · UN 3263 8/PG 2
WGK Germany: 3 · 3
HS Code: 29224999 · 29224999
REACH Registrations: Active

Safety & regulation

Hazard information

Regulatory InformationChemical: 2-Butenoic acid, 3-amino-, ethyl ester

Regulatory information

Regulatory InformationChemical: 2-Butenoic acid, 3-amino-, ethyl ester

Safety data

wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29224999
risk_code: 34-36/37
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 26-27-28-36/37/39-45-24/25
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

UsesEthyl 3-Aminocrotonate is used as a reagent to synthesize Nitrendipine (N490150), a calcium channel antagonist that is used to treat patients with hypertension. Ethyl 3-Aminocrotonate is also used as a reagent to synthesize (S)-Felodipine (F232370), a calcium entry blocker that has antihypertensive properties.