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329715-35-7 molecular structure
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4-(2,3-dihydro-1H-isoindol-2-yl)benzoic acid

ChemBase ID: 14605
Molecular Formular: C15H13NO2
Molecular Mass: 239.26922
Monoisotopic Mass: 239.09462866
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)C(=O)O)Cc2c(C1)cccc2
Canonical SMILES:
OC(=O)c1ccc(cc1)N1Cc2c(C1)cccc2
InChI:
InChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKey:
YLWWJMYNWJSUNG-UHFFFAOYSA-N

Cite this record

CBID:14605 http://www.chembase.cn/molecule-14605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,3-dihydro-1H-isoindol-2-yl)benzoic acid
IUPAC Traditional name
4-(1,3-dihydroisoindol-2-yl)benzoic acid
Synonyms
4-(isoindolin-2-yl)benzoic acid
4-(1,3-dihydro-2H-isoindol-2-yl)benzoic acid
4-(1,3-Dihydro-isoindol-2-yl)-benzoic acid
CAS Number
329715-35-7
MDL Number
MFCD00755022
PubChem SID
160977912
PubChem CID
672190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 672190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6998434  H Acceptors
H Donor LogD (pH = 5.5) 2.351336 
LogD (pH = 7.4) 0.5735314  Log P 3.214573 
Molar Refractivity 70.91 cm3 Polarizability 26.32915 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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