tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

HCID 22495568

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 325486-45-1
Standard SMILES: CC(C)(C)OC(=O)N1C=CC(=O)CC1
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
Molecular formula: C10H15NO3
Average molar mass: 197.23 g/mol
Monoisotopic mass: 197.10519334

Names & identifiers

Preferred name: tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
IUPAC: tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
English name: 4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
Molecular formula: C10H15NO3
Molecular weight: 197.23

Names & synonyms

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylateDTXSID30626191RefChem:1099565DTXCID70576944325486-45-1tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl esterMFCD084374784-Oxo-3,4-dihydro-2H-pyridine-1-carboxylicacid tert-butyl ester1-Boc-4-oxo-2,3-dihydropyridine1-Boc-2,3-dihydropyridin-4(1H)-oneEN300-729578

Show more names

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)4-Oxo-1,2,3,4-tetrahydropyridine, N-BOC protected1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridin-4-onetert-Butyl 1,4,5,6-tetrahydro-4-oxopyridine-1-carboxylate1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-diMethylethyl ester

tert-Butyl4-oxo-3,4-dihydropyridine-1(2H)-carboxylateFT-0686117A875588SCHEMBL2600437HUBLTIMZFCYNES-UHFFFAOYSA-NTERT-BUTYL 4-OXO-1,2,3,4-TETRAHYDROPYRIDINE-1-CARBOXYLATEAKOS006289859AC-37326

Database identifiers

CAS: 325486-45-1
PubChem CID: 22495568
DTXSID: DTXSID30626191
EC Number: 803-430-4

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 53 · 53-54℃
Boiling point: 286.3 · 286.3±33.0 °C(Predicted)
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: -4.15 · -4.15±0.20(Predicted)
color: white
InChI: InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)C=CC(=O)C1
UNSPSC Code: 12352108 · 12352108
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 319 · H319-H411
Precautionary statements: 273 · P273-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36-52
Safety Statements: 26 · 26
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Eye · Aquatic Chronic 2Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (95.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.