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55199-25-2 molecular structure
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(2Z)-4-aminobut-2-enoic acid

ChemBase ID: 125077
Molecular Formular: C4H7NO2
Molecular Mass: 101.10388
Monoisotopic Mass: 101.04767847
SMILES and InChIs

SMILES:
C(/C=C\C(=O)O)N
Canonical SMILES:
NC/C=C\C(=O)O
InChI:
InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1-
InChIKey:
FMKJUUQOYOHLTF-UPHRSURJSA-N

Cite this record

CBID:125077 http://www.chembase.cn/molecule-125077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-4-aminobut-2-enoic acid
IUPAC Traditional name
(Z)-4-amino-2-butenoic acid
Synonyms
cis-4-Aminocrotonic acid
4-Amino-cis-2-butenoic acid
(Z)-4-Amino-2-butenoic acid
CAS Number
55199-25-2
PubChem SID
162219427
PubChem CID
6603697
CHEMBL
32307
Chemspider ID
5036011
Wikipedia Title
(Z)-4-Amino-2-butenoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5384545  H Acceptors
H Donor LogD (pH = 5.5) -2.7671223 
LogD (pH = 7.4) -2.7327485  Log P -2.7321568 
Molar Refractivity 26.3971 cm3 Polarizability 9.92792 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
124 mg/mL in water expand Show data source
Safety Statements
S22 S24/25 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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