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102691-93-0 molecular structure
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(2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid

ChemBase ID: 797708
Molecular Formular: C14H14O3
Molecular Mass: 230.25916
Monoisotopic Mass: 230.09429431
SMILES and InChIs

SMILES:
C(=O)([C@](C)(c1c2ccccc2ccc1)OC)O
Canonical SMILES:
CO[C@@](c1cccc2c1cccc2)(C(=O)O)C
InChI:
InChI=1S/C14H14O3/c1-14(17-2,13(15)16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,15,16)/t14-/m0/s1
InChIKey:
YVWMPILNFZOQSZ-AWEZNQCLSA-N

Cite this record

CBID:797708 http://www.chembase.cn/molecule-797708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid
IUPAC Traditional name
(2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid
Synonyms
(S)-2-Methoxy-2-naphthalen-1-yl-propionic acid
CAS Number
102691-93-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9637 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9637 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1086864  H Acceptors
H Donor LogD (pH = 5.5) 1.5557492 
LogD (pH = 7.4) -0.13225383  Log P 2.9612048 
Molar Refractivity 64.6185 cm3 Polarizability 26.400944 Å3
Polar Surface Area 46.53 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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