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3527-63-7 molecular structure
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(2S)-2-cyclohexylpropanoic acid

ChemBase ID: 797735
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
C(=O)([C@@H](C)C1CCCCC1)O
Canonical SMILES:
C[C@H](C(=O)O)C1CCCCC1
InChI:
InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKey:
VRLUSLNMNQAPOH-ZETCQYMHSA-N

Cite this record

CBID:797735 http://www.chembase.cn/molecule-797735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-cyclohexylpropanoic acid
IUPAC Traditional name
(2S)-2-cyclohexylpropanoic acid
Synonyms
(S)-2-Cyclohexyl-propionic acid
CAS Number
3527-63-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9683 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9683 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9556456  H Acceptors
H Donor LogD (pH = 5.5) 1.968758 
LogD (pH = 7.4) 0.21013999  Log P 2.6217442 
Molar Refractivity 42.9955 cm3 Polarizability 17.092506 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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