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68076-39-1 molecular structure
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tert-butyl N-(3-aminopropyl)-N-(4-{[(tert-butoxy)carbonyl]amino}butyl)carbamate

ChemBase ID: 136234
Molecular Formular: C17H35N3O4
Molecular Mass: 345.4775
Monoisotopic Mass: 345.26275662
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C
Canonical SMILES:
NCCCN(C(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
InChIKey:
AGIUPQUTLBAVDK-UHFFFAOYSA-N

Cite this record

CBID:136234 http://www.chembase.cn/molecule-136234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-aminopropyl)-N-(4-{[(tert-butoxy)carbonyl]amino}butyl)carbamate
IUPAC Traditional name
tert-butyl N-(3-aminopropyl)-N-{4-[(tert-butoxycarbonyl)amino]butyl}carbamate
Synonyms
1,6-Bis-Boc-1,6,10-triazadecane
N1,N5-Di-Boc-1,8-diamino-5-azaoctane
{4-[(3-Aminopropyl)-tert-butoxycarbonylamino]butyl}carbamic acid tert-butyl ester
N1,N5-Bis-Boc-spermidine
1,6-双-Boc-1,6,10-三氮杂癸烷
N1,N5-二-Boc-1,8-二氨基-5-氮杂辛烷
{4-[(3-氨丙基)-叔丁氧基羰基氨基]丁基}氨基甲酸叔丁酯
N1,N5-双-Boc-亚精胺
CAS Number
68076-39-1
MDL Number
MFCD04973457
Beilstein Number
2059741
PubChem SID
162230505
PubChem CID
10958907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
726281 external link Add to cart Please log in.
Data Source Data ID
PubChem 10958907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.9779825  H Acceptors
H Donor LogD (pH = 5.5) -1.3827908 
LogD (pH = 7.4) -0.658453  Log P 1.6257265 
Molar Refractivity 94.8365 cm3 Polarizability 37.390156 Å3
Polar Surface Area 93.89 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C17H35N3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726281 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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