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66514-99-6 molecular structure
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(3S)-4-amino-3-(4-chlorophenyl)butanoic acid

ChemBase ID: 161100
Molecular Formular: C10H12ClNO2
Molecular Mass: 213.66078
Monoisotopic Mass: 213.05565631
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H](CN)CC(=O)O)Cl
Canonical SMILES:
NC[C@H](c1ccc(cc1)Cl)CC(=O)O
InChI:
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
InChIKey:
KPYSYYIEGFHWSV-MRVPVSSYSA-N

Cite this record

CBID:161100 http://www.chembase.cn/molecule-161100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-amino-3-(4-chlorophenyl)butanoic acid
IUPAC Traditional name
apo-baclofen
Synonyms
(βS)-β-(Aminomethyl)-4-chlorobenzenepropanoic Acid
(+)-Baclofen
(S)-4-Amino-3-(4-chlorophenyl)butanoic Acid
(S)-4-Amino-3-(4-chlorophenyl)butyric Acid
(S)-Baclofen
L-(+)-Baclofen
L-Baclofen
S(+)-Baclofen
d-Baclofen
(S)-Baclofen
CAS Number
66514-99-6
PubChem SID
162255235
PubChem CID
44600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B107995 external link Add to cart
PubChem 44600 external link
Data Source Data ID Price
TRC
B107995 external link Add to cart Please log in.
Data Source Data ID
PubChem 44600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8868947  H Acceptors
H Donor LogD (pH = 5.5) -0.79014736 
LogD (pH = 7.4) -0.7832327  Log P -0.78240025 
Molar Refractivity 54.8292 cm3 Polarizability 21.613943 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
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
184-186°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B107995 external link
S-Enantiomer of Baclofen. Specific GABA-B receptor agonist. Muscle relaxant (skeletal).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ahuja, S., et al.: Anal. Profiles Drug Subs., 14, 527 (1985)
  • • Brogden, R.N., et al.: Drugs, 8,1 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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