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359436-59-2 molecular structure
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4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid

ChemBase ID: 172494
Molecular Formular: C14H18F3N3O5
Molecular Mass: 365.3050296
Monoisotopic Mass: 365.11985535
SMILES and InChIs

SMILES:
C1=CC(=O)N(C1=O)CC1CCC(CC1)C(=O)NN.C(=O)(O)C(F)(F)F
Canonical SMILES:
OC(=O)C(F)(F)F.NNC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
InChI:
InChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7)
InChIKey:
QZSWNSOSRFZSEX-UHFFFAOYSA-N

Cite this record

CBID:172494 http://www.chembase.cn/molecule-172494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
IUPAC Traditional name
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
Synonyms
SMCC-Hydrazide, MMCCH
4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic Acid Hydrazide, 2,2,2-Trifluoroacetate
4-(Maleimidomethyl)cyclohexane-1-carboxyl-hydrazide, Trifluoroacetic Acid
CAS Number
359436-59-2
PubChem SID
164228404
PubChem CID
53482070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M139000 external link Add to cart
PubChem 53482070 external link
Data Source Data ID Price
TRC
M139000 external link Add to cart Please log in.
Data Source Data ID
PubChem 53482070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.669884  H Acceptors
H Donor LogD (pH = 5.5) -0.18113269 
LogD (pH = 7.4) -0.17865129  Log P -0.17861739 
Molar Refractivity 66.5393 cm3 Polarizability 25.111403 Å3
Polar Surface Area 92.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acteone expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>210°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M139000 external link
A sulfhydryl and carbohydrate reactive, heterobifunctional crosslinking reagent. Glycoprotein reactive.

REFERENCES

REFERENCES

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  • • Yoshitake, S., et al.: Eur. J. Biochem., 101, 395 (1979)
  • • Chamow, S.M., et al.: J. Biol. Chem., 267(1979)
  • • 15916 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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