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53292-90-3 molecular structure
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4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

ChemBase ID: 78150
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCC(CC1)C(=O)O
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKey:
KXMRDHPZQHAXML-UHFFFAOYSA-N

Cite this record

CBID:78150 http://www.chembase.cn/molecule-78150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
IUPAC Traditional name
4-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
Synonyms
cis-4-(Boc-amino)cyclohexanecarboxylic acid
4-[(tert-Butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
4-Aminocyclohexane-1-carboxylic acid, N-BOC protected
4-((tert-Butoxycarbonyl)aMino)cyclohexanecarboxylic acid
4-(Boc-amino)cyclohexanecarboxylic acid
4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
顺式-4-叔丁氧羰酰胺环己羧酸
4-(Boc-氨基)环己烷羧酸
CAS Number
53292-90-3
130309-46-5
MDL Number
MFCD03453262
Beilstein Number
7641071
PubChem SID
24889090
162042965
PubChem CID
2755996

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9253504  H Acceptors
H Donor LogD (pH = 5.5) 0.30738303 
LogD (pH = 7.4) -1.3116564  Log P 1.8886535 
Molar Refractivity 62.0459 cm3 Polarizability 24.582556 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
1.593 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3)3CO2CNHC6H10CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88412 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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