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107426-70-0 molecular structure
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3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid

ChemBase ID: 161045
Molecular Formular: C12H14N4O4S2
Molecular Mass: 342.39396
Monoisotopic Mass: 342.04564695
SMILES and InChIs

SMILES:
OC(=O)CCSSCCNC(=O)c1ccc(cc1O)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=Nc1ccc(c(c1)O)C(=O)NCCSSCCC(=O)O
InChI:
InChI=1S/C12H14N4O4S2/c13-16-15-8-1-2-9(10(17)7-8)12(20)14-4-6-22-21-5-3-11(18)19/h1-2,7,17H,3-6H2,(H,14,20)(H,18,19)
InChIKey:
AOMOESAZLQVHAJ-UHFFFAOYSA-N

Cite this record

CBID:161045 http://www.chembase.cn/molecule-161045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid
IUPAC Traditional name
3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid
Synonyms
3-[[2-[(4-Azido-2-hydroxybenzoyl)amino]ethyl]dithio]propanoic Acid
(p-Azidosalicylamido)ethyl-1,3'-dithiopropionic Acid
CAS Number
107426-70-0
PubChem SID
162255180
PubChem CID
29972446

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A858950 external link Add to cart
PubChem 29972446 external link
Data Source Data ID Price
TRC
A858950 external link Add to cart Please log in.
Data Source Data ID
PubChem 29972446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9381917  H Acceptors
H Donor LogD (pH = 5.5) 0.7418139 
LogD (pH = 7.4) -1.0723954  Log P 2.4277432 
Molar Refractivity 88.3186 cm3 Polarizability 32.042294 Å3
Polar Surface Area 116.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A858950 external link
A photo-reactive heterobifunctional cross-linker.

REFERENCES

REFERENCES

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  • • Kerrigan, S. and Brooks, D.E.: Bioconjugate Chem. 9,596-603 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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