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627-64-5 molecular structure
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but-2-enediamide

ChemBase ID: 109104
Molecular Formular: C4H6N2O2
Molecular Mass: 114.10264
Monoisotopic Mass: 114.04292744
SMILES and InChIs

SMILES:
NC(=O)/C=C/C(=O)N
Canonical SMILES:
NC(=O)/C=C/C(=O)N
InChI:
InChI=1S/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)
InChIKey:
BSSNZUFKXJJCBG-UHFFFAOYSA-N

Cite this record

CBID:109104 http://www.chembase.cn/molecule-109104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-2-enediamide
(2E)-but-2-enediamide
IUPAC Traditional name
but-2-enediamide
2-butenediamide, (E)-
Synonyms
FUMARAMIDE
Fumaramide
富马酰胺
CAS Number
627-64-5
EC Number
211-007-5
MDL Number
MFCD00025527
Beilstein Number
1721338
PubChem SID
162094506
PubChem CID
446408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 446408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.741131  H Acceptors
H Donor LogD (pH = 5.5) -1.6548008 
LogD (pH = 7.4) -1.6547996  Log P -1.6547996 
Molar Refractivity 28.2514 cm3 Polarizability 10.363401 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 266°C dec. expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209870 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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