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55332-38-2 molecular structure
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(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid

ChemBase ID: 799402
Molecular Formular: C11H13ClO2
Molecular Mass: 212.67272
Monoisotopic Mass: 212.06040734
SMILES and InChIs

SMILES:
C(=O)([C@@H](C(C)C)c1ccc(cc1)Cl)O
Canonical SMILES:
CC([C@@H](c1ccc(cc1)Cl)C(=O)O)C
InChI:
InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1
InChIKey:
VTJMSIIXXKNIDJ-JTQLQIEISA-N

Cite this record

CBID:799402 http://www.chembase.cn/molecule-799402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid
Synonyms
(S)-2-(4-Chloro-phenyl)-3-methyl-butyric acid
CAS Number
55332-38-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13969 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13969 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.153505  H Acceptors
H Donor LogD (pH = 5.5) 2.1268294 
LogD (pH = 7.4) 0.42506593  Log P 3.4896128 
Molar Refractivity 55.8945 cm3 Polarizability 21.917837 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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