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16644-54-5 molecular structure
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tert-butyl N-(6-{[(tert-butoxy)carbonyl]amino}hexyl)carbamate

ChemBase ID: 162201
Molecular Formular: C16H32N2O4
Molecular Mass: 316.43628
Monoisotopic Mass: 316.23620751
SMILES and InChIs

SMILES:
C(OC(=O)NCCCCCCNC(=O)OC(C)(C)C)(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H32N2O4/c1-15(2,3)21-13(19)17-11-9-7-8-10-12-18-14(20)22-16(4,5)6/h7-12H2,1-6H3,(H,17,19)(H,18,20)
InChIKey:
VDSMPNIBLRKWEG-UHFFFAOYSA-N

Cite this record

CBID:162201 http://www.chembase.cn/molecule-162201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(6-{[(tert-butoxy)carbonyl]amino}hexyl)carbamate
IUPAC Traditional name
tert-butyl N-{6-[(tert-butoxycarbonyl)amino]hexyl}carbamate
Synonyms
Hexamethylenedi-carbamic Acid Di-tert-butyl Ester
N,N'-1,6-Hexanediylbis-carbamic Acid C,C'-Bis(1,1-dimethylethyl) Ester
1,6-Bis(tert-butoxycarbonylamino)hexane
CAS Number
16644-54-5
PubChem SID
162256336
PubChem CID
2786622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B415110 external link Add to cart
PubChem 2786622 external link
Data Source Data ID Price
TRC
B415110 external link Add to cart Please log in.
Data Source Data ID
PubChem 2786622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.3536005  H Acceptors
H Donor LogD (pH = 5.5) 3.0282118 
LogD (pH = 7.4) 3.0282118  Log P 3.0282118 
Molar Refractivity 86.3266 cm3 Polarizability 34.025166 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B415110 external link
Protected 1,6-Diaminohexane.

REFERENCES

REFERENCES

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  • • Ali, S., et al.: Canc. Res., 69, 6208 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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