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64309-05-3 molecular structure
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2,5-dioxopyrrolidin-1-yl 6-[(4-azido-2-nitrophenyl)amino]hexanoate

ChemBase ID: 133589
Molecular Formular: C16H18N6O6
Molecular Mass: 390.35072
Monoisotopic Mass: 390.12878233
SMILES and InChIs

SMILES:
c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])NCCCCCC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C16H18N6O6/c17-20-19-11-5-6-12(13(10-11)22(26)27)18-9-3-1-2-4-16(25)28-21-14(23)7-8-15(21)24/h5-6,10,18H,1-4,7-9H2
InChIKey:
NGXDNMNOQDVTRL-UHFFFAOYSA-N

Cite this record

CBID:133589 http://www.chembase.cn/molecule-133589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 6-[(4-azido-2-nitrophenyl)amino]hexanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 6-[(4-azido-2-nitrophenyl)amino]hexanoate
Synonyms
6-(4-Azido-2-nitrophenylamino)hexanoic acid N-hydroxysuccinimide ester
N-琥珀酰亚胺基-6-(4-叠氮-2-硝基苯胺基)己酸酯
6-(4-叠氮-2-硝基苯胺基)己酸 N-羟基琥珀酰亚胺酯
CAS Number
64309-05-3
MDL Number
MFCD00049058
PubChem SID
24890767
162227866
PubChem CID
3035550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3407 external link Add to cart Please log in.
Data Source Data ID
PubChem 3035550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.10757  H Acceptors
H Donor LogD (pH = 5.5) 2.604712 
LogD (pH = 7.4) 2.604712  Log P 2.7187576 
Molar Refractivity 99.1589 cm3 Polarizability 35.5672 Å3
Polar Surface Area 150.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
ethyl acetate: soluble10 mg/mL expand Show data source
Apperance
orange powder expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A3407 external link
Application
具有延长间隔的光敏、双异官能化交联剂。通常情况下,初始反应通过在 6.5 至 8.5 的 pH 范围内形成酰胺键将酯连接至伯胺。紫外光 (250-350nm) 照射的过程中通过激活氮宾发生二次键合。后一次键合快速并且具有非特异性。
Caution
还原剂(如硫醇)可将叠氮化合物还原为胺,因此应当避免还原剂出现在反应中。初始操作和偶联应当在弱光照条件下进行。
Other Notes
需要注意的是,相比简单的芳基叠氮化合物,硝基取代基提供的吸收谱带波长更长。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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