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195314-59-1 molecular structure
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tert-butyl 1,4-diaminocyclohexane-1-carboxylate

ChemBase ID: 68191
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
C1(CCC(CC1)N)(N)C(=O)OC(C)(C)C
Canonical SMILES:
NC1CCC(CC1)(N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)11(13)6-4-8(12)5-7-11/h8H,4-7,12-13H2,1-3H3
InChIKey:
PUYJCTMGNZGOTF-UHFFFAOYSA-N

Cite this record

CBID:68191 http://www.chembase.cn/molecule-68191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,4-diaminocyclohexane-1-carboxylate
IUPAC Traditional name
tert-butyl 1,4-diaminocyclohexane-1-carboxylate
Synonyms
1-Boc-1,4-cyclohexanediamine
CAS Number
195314-59-1
MDL Number
MFCD20441985
PubChem SID
162033923
PubChem CID
21966418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21966418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.5823736  LogD (pH = 7.4) -2.6282458 
Log P 0.5861955  Molar Refractivity 58.9591 cm3
Polarizability 24.078953 Å3 Polar Surface Area 78.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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