tert-Butyl 4-aminoazepane-1-carboxylate

HCID 18946151

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Basic information

CAS: 196613-57-7
Standard SMILES: CC(C)(C)OC(=O)N1CCCC(N)CC1
InChIKey: YCOKHOLOSGJEGL-UHFFFAOYSA-N
Molecular formula: C11H22N2O2
Average molar mass: 214.3 g/mol
Monoisotopic mass: 214.16812794

Names & identifiers

Preferred name: tert-Butyl 4-aminoazepane-1-carboxylate
IUPAC: tert-butyl 4-aminoazepane-1-carboxylate
English name: 1-Boc-hexahydro-1H-azepin-4-amine
Molecular formula: C11H22N2O2
Molecular weight: 214.31

Names & synonyms

tert-butyl 4-aminoazepane-1-carboxylate196613-57-7DTXSID50596741RefChem:383582DTXCID20547503820-115-71-Boc-hexahydro-1H-azepin-4-amine4-Amino-Azepane-1-Carboxylic Acid Tert-Butyl Ester1-Boc-4-aminoazepaneMFCD073713724-AMINO-1-BOC-HEXAHYDRO-1H-AZEPINE4-AMINO-N-1-BOC-AZEPINE

Show more names

4-Amino-1-Boc-azepane4-Amino-1-Boc-hexahydro-1...1-N-BOC-HEXAHYDRO-1H-AZEPIN-4-Tert-butyl 4-aminoazepane-1-carboxyalte

1-N-BOC-HEXAHYDRO-1H-AZEPIN-4-AMINEtert-butyl 4-aminoazepane-1-carboxylate hydrochlorideSCHEMBL328895YCOKHOLOSGJEGL-UHFFFAOYSA-N1-N-Boc-hexahydro azepine 4-amineSBB070496AKOS015855131tert-butyl4-aminoazepane-1-carboxylate

Database identifiers

CAS: 196613-57-7
PubChem CID: 18946151
DTXSID: DTXSID50596741
EC Number: 820-115-7

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 55.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 296 · 296 ºC
Density: 1.02 · 1.020
Flash point: 133 · 133 ºC
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: 10.41 · 10.41±0.20(Predicted)
color: Light yellow to yellow
InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h9H,4-8,12H2,1-3H3
InChIKey: YCOKHOLOSGJEGL-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(N)CC1
CAS DataBase Reference: 196613 · 196613-57-7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Usestert-butyl 4-aminoazepane-1-carboxylate is a useful reagent in the preparation of piperidinyl-nicotinamides used as selective somatostatin receptor subtype 5 antagonists (SSTR5 antagonists).