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1217605-72-5 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(5-bromopentyl)pentanamide

ChemBase ID: 162066
Molecular Formular: C15H26BrN3O2S
Molecular Mass: 392.35484
Monoisotopic Mass: 391.09291009
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCBr
Canonical SMILES:
BrCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C15H26BrN3O2S/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14/h11-12,14H,1-10H2,(H,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1
InChIKey:
BBMKEQZLWUFNDA-OBJOEFQTSA-N

Cite this record

CBID:162066 http://www.chembase.cn/molecule-162066.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-(5-bromopentyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(5-bromopentyl)pentanamide
Synonyms
N-Biotinyl-5-bromopentylamine
Biotin 5-Bromopentylamide
CAS Number
1217605-72-5
PubChem SID
162256201
PubChem CID
40575536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B390475 external link Add to cart
PubChem 40575536 external link
Data Source Data ID Price
TRC
B390475 external link Add to cart Please log in.
Data Source Data ID
PubChem 40575536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.488339  H Acceptors
H Donor LogD (pH = 5.5) 1.6080316 
LogD (pH = 7.4) 1.608033  Log P 1.6080333 
Molar Refractivity 93.2076 cm3 Polarizability 36.280758 Å3
Polar Surface Area 70.23 Å2 Rotatable Bonds 10 
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
White to Off-White Solid expand Show data source
Melting Point
156-159°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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