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13113-71-8 | (S)-(+)-2-HYDROXY-2-PHENYLPROPIONIC ACID
CAS No: 13113-71-8 Catalog No: AG003CGR MDL No:MFCD00067700
Product Description
Catalog Number:
AG003CGR
Chemical Name:
(S)-(+)-2-HYDROXY-2-PHENYLPROPIONIC ACID
CAS Number:
13113-71-8
Molecular Formula:
C9H10O3
Molecular Weight:
166.1739
MDL Number:
MFCD00067700
IUPAC Name:
(2S)-2-hydroxy-2-phenylpropanoic acid
InChI:
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
InChI Key:
NWCHELUCVWSRRS-VIFPVBQESA-N
SMILES:
OC(=O)[C@](c1ccccc1)(O)C
UNII:
22Y6G519RU
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
166.063g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
166.176g/mol
Monoisotopic Mass:
166.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Structure of mandelate racemase with bound intermediate analogues benzohydroxamate and cupferron. | Biochemistry 20120214 |
| Perturbing the hydrophobic pocket of mandelate racemase to probe phenyl motion during catalysis. | Biochemistry 20050628 |
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