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65953-56-2 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(6-aminohexyl)pentanamide

ChemBase ID: 162118
Molecular Formular: C16H30N4O2S
Molecular Mass: 342.5
Monoisotopic Mass: 342.20894722
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCN
Canonical SMILES:
NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H30N4O2S/c17-9-5-1-2-6-10-18-14(21)8-4-3-7-13-15-12(11-23-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
InChIKey:
QWVNTBHBRBLRRJ-YDHLFZDLSA-N

Cite this record

CBID:162118 http://www.chembase.cn/molecule-162118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(6-aminohexyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(6-aminohexyl)pentanamide
Synonyms
[3aS-(3aα,4β,6aα)]-N-(6-Aminohexyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
(3aS,4S,6aR)-N-(6-Aminohexyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
N-Biotinyl-1,6-hexanediamine
CAS Number
65953-56-2
PubChem SID
162256253
PubChem CID
11121441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B395885 external link Add to cart
PubChem 11121441 external link
Data Source Data ID Price
TRC
B395885 external link Add to cart Please log in.
Data Source Data ID
PubChem 11121441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.493679  H Acceptors
H Donor LogD (pH = 5.5) -2.6183562 
LogD (pH = 7.4) -2.1985602  Log P 0.40563303 
Molar Refractivity 93.4316 cm3 Polarizability 36.899067 Å3
Polar Surface Area 96.25 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
184-186°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B395885 external link
Intermediate in the preparation of serum biotinidase resistant Biotin derivatives used to make pretargeted diagnosis of tumors.

REFERENCES

REFERENCES

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  • • Sabatino, G., et al.: J. Med. Chem., 46, 3170 (2003)
  • • Lu, L., et al.: Bioorg. Med. Chem., 17, 7548 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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