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128013-69-4 molecular structure
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3-(aminomethyl)-5-methylhexanoic acid

ChemBase ID: 67290
Molecular Formular: C8H17NO2
Molecular Mass: 159.22608
Monoisotopic Mass: 159.12592879
SMILES and InChIs

SMILES:
C(=O)(CC(CC(C)C)CN)O
Canonical SMILES:
NCC(CC(=O)O)CC(C)C
InChI:
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKey:
AYXYPKUFHZROOJ-UHFFFAOYSA-N

Cite this record

CBID:67290 http://www.chembase.cn/molecule-67290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-5-methylhexanoic acid
IUPAC Traditional name
3-(aminomethyl)-5-methylhexanoic acid
Synonyms
3-(Aminomethyl)-5-methylhexanoic acid
3-(Aminomethyl)-5-methylhexanoic Acid
rac-PD-144723
rac-CI-1008
(+/-)-Pregabalin
rac-Pregabalin
CAS Number
128013-69-4
PubChem SID
162033026
PubChem CID
4715169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4715169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8009205  H Acceptors
H Donor LogD (pH = 5.5) -1.4076396 
LogD (pH = 7.4) -1.3444575  Log P -1.3455846 
Molar Refractivity 43.68 cm3 Polarizability 17.506392 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
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
160-167°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P704800 external link
A GABA analogue used as an anticonvulsant.Controlled substance in the United States.Not controlled in Germany

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Taylor, C.P., at al.: Epilepsy Res., 14, 11 (1993)
  • • Field, M.J., et al.: Pain, 80, 391 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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