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1286987-57-2 molecular structure
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(2R)-2-hydroxy-4-(2H5)phenylbutanoic acid

ChemBase ID: 171061
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
c1(CC[C@H](C(=O)O)O)ccccc1
Canonical SMILES:
O[C@@H](C(=O)O)CCc1ccccc1
InChI:
InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
InChIKey:
JNJCEALGCZSIGB-SECBINFHSA-N

Cite this record

CBID:171061 http://www.chembase.cn/molecule-171061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-hydroxy-4-(2H5)phenylbutanoic acid
IUPAC Traditional name
(2R)-2-hydroxy-4-(2H5)phenylbutanoic acid
Synonyms
(αR)-α-Hydroxybenzenebutanoic Acid-d5
(R)-2-Hydroxy-4-phenylbutanoic Acid-d5
(R)-2-Hydroxy-4-phenylbutyric Acid-d5
(R)-α-Hydroxybenzenebutanoate-d5
L-4-Phenyl-α-hydroxybutyric Acid-d5
D-(-)-Benzyllactic Acid-d5
(R)-2-Hydroxy-4-phenylbutyric Acid-d5
CAS Number
1286987-57-2
PubChem SID
164226971
PubChem CID
71749243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H949093 external link Add to cart
PubChem 71749243 external link
Data Source Data ID Price
TRC
H949093 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1208735  H Acceptors
H Donor LogD (pH = 5.5) 0.23522814 
LogD (pH = 7.4) -1.4566362  Log P 1.6290655 
Molar Refractivity 48.0598 cm3 Polarizability 18.855007 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H949093 external link
Used in the preparation of benzothiophenes, benzofurans, and indoles useful in the treatment of insulin resistance and hyperglycemia.

REFERENCES

REFERENCES

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  • • Schmidt, E., et al.: J. Biotechnol., 31, 233 (1993)
  • • Palomo, J., et al.: Biomacromol., 4, 1 (1993)
  • • Verissimo, E., et al.: Bioorg. Med. Chem. Lett., 18, 4210 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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