1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate

HCID 21882540

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Basic information

CAS: 192323-07-2
Standard SMILES: CC(C)(C)OC(=O)NCC1CCC(N)CC1
InChIKey: HMMYZMWDTDJTRR-UHFFFAOYSA-N
Molecular formula: C12H24N2O2
Average molar mass: 228.33 g/mol
Monoisotopic mass: 228.18377801

Overview

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Names & identifiers

Preferred name: 1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate
IUPAC: tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate
English name: tert-Butyl trans-4-aminocyclohexylmethylcarbamate
Molecular formula: C12H24N2O2
Molecular weight: 228.33

Names & synonyms

296270-94-5RefChem:10518181,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate192323-07-2866548-92-7CIS-4-(BOC-AMINOMETHYL)CYCLOHEXYLAMINEtert-Butyl ((trans-4-aminocyclohexyl)methyl)carbamate4-(Boc-aminomethyl)-cyclohexylamineTERT-BUTYL TRANS-4-AMINOCYCLOHEXYLMETHYLCARBAMATEtert-butyl N-[(4-aminocyclohexyl)methyl]carbamatetert-Butyl ((cis-4-aminocyclohexyl)methyl)carbamatetrans-4-(Boc-aminomethyl)cyclohexylamine

Show more names

tert-Butyl ((trans-4-aminocyclohexyl)trans-4-(Boc-aMinoMethyl)cyclohexylaMine, 97%(4-Amino-cyclohexylmethyl)-carbamic acid tert-butyl esterCarbamic acid,N-[(trans-4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester

MFCD22395596tert-Butyl ((4-aminocyclohexyl)methyl)carbamateMFCD06657670MFCD12408630tert-butyl trans-N-[(4-aminocyclohexyl)methyl]carbamatetert-Butyl [(4-aminocyclohexyl)methyl]carbamateCarbamic acid, (4-aminocyclohexyl)methyl-, 1,1-dimethylethyl esterTERT-BUTYL N-{[(1R,4R)-4-AMINOCYCLOHEXYL]METHYL}CARBAMATE

Database identifiers

CAS: 192323-07-2、296270-94-5、866548-92-7
PubChem CID: 21882540
DTXSID: DTXSID00619358
EC Number: 182-839-3

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 228

Physicochemical properties

Boiling point: 338.7 · 338.7±15.0 °C(Predicted)
Density: 0.992 · 0.992±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 12.81 · 12.81±0.46(Predicted)
Appearance: Off-white to light yellow Solid
Water Solubility: Slightly soluble in water.
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usestrans-4-(Boc-aminomethyl)cyclohexylamine a compound with potential for biochemical research.

Preparation methods · 1 item

PreparationAccording to DE-A 43 43 890, the amination and hydrogenation of IPN to TERT-BUTYL TRANS-4-AMINOCYCLOHEXYLMETHYLCARBAMATE is achieved by trickling a mixture of IPN, ammonia, and C1-C3 alcohols through a trickle-bed reactor packed with a cobalt and/or ruthenium fixed-bed catalyst in the presence of hydrogen at 3-8 MPa and 40-150 °C, preferably 90-130 °C, and then distilling the reaction mixture to remove NH3, H2O, and byproducts. When a Ru-supported catalyst is used, TERT-BUTYL TRANS-4-AMINOCYCLOHEXYLMETHYLCARBAMATE is obtained in an overall yield of 81%.