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115388-98-2 molecular structure
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3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-2-hydroxypropyl}propanamide

ChemBase ID: 155411
Molecular Formular: C17H20N4O7
Molecular Mass: 392.3633
Monoisotopic Mass: 392.133199
SMILES and InChIs

SMILES:
C1=CC(=O)N(C1=O)CCC(=O)NCC(CNC(=O)CCN1C(=O)C=CC1=O)O
Canonical SMILES:
OC(CNC(=O)CCN1C(=O)C=CC1=O)CNC(=O)CCN1C(=O)C=CC1=O
InChI:
InChI=1S/C17H20N4O7/c22-11(9-18-12(23)5-7-20-14(25)1-2-15(20)26)10-19-13(24)6-8-21-16(27)3-4-17(21)28/h1-4,11,22H,5-10H2,(H,18,23)(H,19,24)
InChIKey:
IAFNXCHKPVIFPF-UHFFFAOYSA-N

Cite this record

CBID:155411 http://www.chembase.cn/molecule-155411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-2-hydroxypropyl}propanamide
IUPAC Traditional name
3-(2,5-dioxopyrrol-1-yl)-N-{3-[3-(2,5-dioxopyrrol-1-yl)propanamido]-2-hydroxypropyl}propanamide
Synonyms
N,N′-Bis(3-maleimidopropionyl)-2-hydroxy-1,3-propanediamine
N,N′-双(3-马来酰亚胺丙酰基)-2-羟基-1,3-丙二胺
CAS Number
115388-98-2
MDL Number
MFCD00057896
PubChem SID
162249549
PubChem CID
3082722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M5148 external link Add to cart Please log in.
Data Source Data ID
PubChem 3082722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.315743  H Acceptors
H Donor LogD (pH = 5.5) -3.3628547 
LogD (pH = 7.4) -3.3628547  Log P -3.3628547 
Molar Refractivity 95.4955 cm3 Polarizability 35.976425 Å3
Polar Surface Area 153.19 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL expand Show data source
Apperance
powder expand Show data source
MSDS Link
Download 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
Empirical Formula (Hill Notation)
C17H20N4O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M5148 external link
Application
A water soluble, sulfhydryl-specific homobifunctional cross-linking reagent. Typically coupled to molecules containing free sulfhydryl by thioether linkage buffered at pH 6.8 (6.5-7.0). Useful for preparation of enzyme immunoconjugates and hapten carrier molecule conjugates and incorporates 17-atom linker.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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