CAS 454451-28-6 tert-butyl N-(azepan-4-yl)carbamate (HCID 4645994)

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Basic information

CAS: 454451-28-6
Standard SMILES: CC(C)(C)OC(=O)NC1CCCNCC1
InChIKey: MIYUNZAWHSSBPU-UHFFFAOYSA-N
Molecular formula: C11H22N2O2
Average molar mass: 214.3 g/mol
Monoisotopic mass: 214.16812794

Names & identifiers

Preferred name: tert-butyl N-(azepan-4-yl)carbamate
IUPAC: tert-butyl N-(azepan-4-yl)carbamate
English name: BOC-4-AMINOHEXAHYDRO-4H-AZEPINE
Molecular formula: C11H22N2O2
Molecular weight: 214.3

Names & synonyms

Tert-butyl N-(azepan-4-yl)carbamateRefChem:896344814-389-7454451-28-6tert-butyl azepan-4-ylcarbamateBoc-4-aminohexahydro-4H-azepineMFCD040385524-(Boc-amino)azepanetert-butyl (azepan-4-yl)carbamate4-(N-BOC-AMINO)-HEXAHYDRO-1H-AZEPINE4-(Boc-amino)-azepaneSCHEMBL555051

Show more names

B520404-(N-BOC-AMINO)-1H-AZEPINEBOC-4-aMinohexahhydro-4H-azepineN-BOC-4-AMINOHEXAHYDRO-4H-AZEPINE4-(Boc-amino)hexamethyleneimine, 98%

DTXSID20405215MIYUNZAWHSSBPU-UHFFFAOYSA-N4-(N-Boc-aMino)-1H-Azepin...AKOS015907636Carbamic acid, (hexahydro-1H-azepin-4-yl)-, 1,1-dimethylethyl ester (9CI)AC-4611SB10096SB18640

Database identifiers

CAS: 454451-28-6
PubChem CID: 4645994
DTXSID: DTXSID20405215
EC Number: 814-389-7

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 211

Physicochemical properties

Boiling point: 322.7 · 322.7±31.0 °C(Predicted)
Density: 1.01 · 1.01
storage temp.: 2 · 2-8°C
pka: 12.51 · 12.51±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

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 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 CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Usestert-Butyl Azepan-4-ylcarbamate is used in preparation of cytosine derivatives as antimicrobial agents for the treatment of bacterial infections.