tert-Butyl 3-oxo-1,4-diazepane-1-carboxylate

HCID 21962087

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Basic information

CAS: 179686-38-5
Standard SMILES: CC(C)(C)OC(=O)N1CCCNC(=O)C1
InChIKey: ITRUBUQWGNAYGG-UHFFFAOYSA-N
Molecular formula: C10H18N2O3
Average molar mass: 214.26 g/mol
Monoisotopic mass: 214.13174244

Names & identifiers

Preferred name: tert-Butyl 3-oxo-1,4-diazepane-1-carboxylate
IUPAC: tert-butyl 3-oxo-1,4-diazepane-1-carboxylate
English name: 1-Boc-3-Oxo-1,4-diazepane
Molecular formula: C10H18N2O3
Molecular weight: 214.26

Names & synonyms

179686-38-5tert-butyl 3-oxo-1,4-diazepane-1-carboxylateDTXSID10620859RefChem:383427DTXCID90571613841-389-41-Boc-3-oxo-1,4-diazepane1-Boc-3-oxohomopiperazineMFCD119757193-Oxo-[1,4]diazepane-1-carboxylic acid tert-butyl esterSCHEMBL206478371H-1,4-Diazepine-1-carboxylic acid, hexahydro-3-oxo-, 1,1-dimethylethyl ester

Show more names

tert-Butyl Hexahydro-3-oxo-1H-1,4-diazepine-1-carboxylate

SB34393SY030976F8881-7844FT-0656330A812473SCHEMBL3265441-Boc-3-oxo-[1,4]diazepaneEHA68638

Database identifiers

CAS: 179686-38-5
PubChem CID: 21962087
DTXSID: DTXSID10620859
EC Number: 841-389-4

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 258

Physicochemical properties

Boiling point: 373.1 · 373.1±35.0 °C(Predicted)
Density: 1.098 · 1.098
storage temp.: Sealed in dry,Room Temperature
pka: 15.56 · 15.56±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P