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167886-73-9 molecular structure
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3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

ChemBase ID: 39822
Molecular Formular: C18H17NO4
Molecular Mass: 311.33188
Monoisotopic Mass: 311.11575803
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)O
InChI:
InChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKey:
KSFHVIUSXNPGHA-UHFFFAOYSA-N

Cite this record

CBID:39822 http://www.chembase.cn/molecule-39822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
IUPAC Traditional name
3-(4-methoxyphenyl)-3-(1-oxo-3H-isoindol-2-yl)propanoic acid
Synonyms
3-(4-Methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CAS Number
167886-73-9
MDL Number
MFCD02571654
PubChem SID
161003129
PubChem CID
2766023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9940817  H Acceptors
H Donor LogD (pH = 5.5) 0.8488618 
LogD (pH = 7.4) -0.79842657  Log P 2.3640306 
Molar Refractivity 85.0144 cm3 Polarizability 32.42548 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182 °C expand Show data source
180-182°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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