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109276-34-8 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide

ChemBase ID: 132395
Molecular Formular: C16H29N5O3S
Molecular Mass: 371.49816
Monoisotopic Mass: 371.19911081
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2
Canonical SMILES:
NNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
InChIKey:
IJJWOSAXNHWBPR-HUBLWGQQSA-N

Cite this record

CBID:132395 http://www.chembase.cn/molecule-132395.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-(hydrazinecarbonyl)pentyl]pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide
Synonyms
(+)-Biotin-ε-aminocaproyl hydrazide
(+)-Biotin-X-hydrazide
(+)-Biotinamidocaproyl hydrazide
BACH
N-(+)-Biotinyl-6-aminohexanoic hydrazide
(+)-Biotinamidohexanoic acid hydrazide
CAS Number
109276-34-8
MDL Number
MFCD00077659
PubChem SID
162226672
24891734
PubChem CID
83900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B3770 external link Add to cart Please log in.
Data Source Data ID
PubChem 83900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.809094  H Acceptors
H Donor LogD (pH = 5.5) -0.47702172 
LogD (pH = 7.4) -0.47450045  Log P -0.47446662 
Molar Refractivity 97.8171 cm3 Polarizability 38.059837 Å3
Polar Surface Area 125.35 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble25 mg/mL expand Show data source
Apperance
powder expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B3770 external link
Application
Biotinylation reagent with aminocaproic spacer for aldehyde groups (e.g., periodate-oxidized sugars) and carboxylic acids. Typically used for coupling to glycoproteins through the carbohydrate by hydrazone bond formation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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