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5447-66-5 molecular structure
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2,4-dicyano-3-methylpentanediamide

ChemBase ID: 149009
Molecular Formular: C8H10N4O2
Molecular Mass: 194.1906
Monoisotopic Mass: 194.08037558
SMILES and InChIs

SMILES:
CC(C(C#N)C(=O)N)C(C#N)C(=O)N
Canonical SMILES:
CC(C(C(=O)N)C#N)C(C(=O)N)C#N
InChI:
InChI=1S/C8H10N4O2/c1-4(5(2-9)7(11)13)6(3-10)8(12)14/h4-6H,1H3,(H2,11,13)(H2,12,14)
InChIKey:
XLQBCZSOEGHLAA-UHFFFAOYSA-N

Cite this record

CBID:149009 http://www.chembase.cn/molecule-149009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dicyano-3-methylpentanediamide
IUPAC Traditional name
2,4-dicyano-3-methylpentanediamide
Synonyms
2,4-Dicyano-3-methylglutaramide
2,4-二氰基-3-甲基戊二酰胺
CAS Number
5447-66-5
EC Number
226-665-9
MDL Number
MFCD00008014
PubChem SID
162243178
24851571
PubChem CID
95498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
192910 external link Add to cart Please log in.
Data Source Data ID
PubChem 95498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7926047  H Acceptors
H Donor LogD (pH = 5.5) -4.179444 
LogD (pH = 7.4) -5.5458517  Log P -1.6955249 
Molar Refractivity 46.873 cm3 Polarizability 17.711666 Å3
Polar Surface Area 133.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-160 °C(lit.) expand Show data source
RTECS
MA3000000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3439 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3439 6.1/PG 2 expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3CH[CH(CN)CONH2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192910 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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