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74046-07-4 molecular structure
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(4S)-4-aminohex-5-enoic acid

ChemBase ID: 155304
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
C=C[C@H](CCC(=O)O)N
Canonical SMILES:
N[C@H](C=C)CCC(=O)O
InChI:
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1
InChIKey:
PJDFLNIOAUIZSL-RXMQYKEDSA-N

Cite this record

CBID:155304 http://www.chembase.cn/molecule-155304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-aminohex-5-enoic acid
IUPAC Traditional name
sabril (TN)
Synonyms
(4S)-4-Amino-5-hexenoic Acid
(+)-γ-Vinyl GABA
(S)-4-Amino-5-hexenoic Acid
4(S)-Amino-5-hexenoic Acid
RMI 71890
S-(+)-Vigabatrin
(S)-Vigabatrin
S(+)-γ-Vinyl GABA
S(+)-4-Aminohexenoic acid
S(+)-γ-Vigabatrin
(S)-4-aminohex-5-enoic acid
CAS Number
74046-07-4
MDL Number
MFCD00274076
PubChem SID
24900710
162249442
PubChem CID
10219440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10219440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.608113  H Acceptors
H Donor LogD (pH = 5.5) -2.1360347 
LogD (pH = 7.4) -2.0948071  Log P -2.0949147 
Molar Refractivity 34.2907 cm3 Polarizability 13.588985 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: >20 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
Optical Rotation
[α]/D +11.8°, c = 2.5 in H2O(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - V113 external link
Biochem/physiol Actions
GABA transaminase inhibitor; anti-convulsant.
Caution
Hygroscopic
Toronto Research Chemicals - V253000 external link
A novel antiepileptic drug. Antidepressant; antipsychotic; anxiolytic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vajda, F., et al.: Clin. Neurosci., 7, 88 (2000)
  • • Beghi, E., et al.: Lancet. Neurol., 3, 618 (2000)
  • • Sagirli, O., et al.: J. Pharmaceut. Biomed., 42, 618 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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