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130373-81-8 molecular structure
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3-(2,3-dihydro-1H-isoindol-2-yl)benzoic acid

ChemBase ID: 14604
Molecular Formular: C15H13NO2
Molecular Mass: 239.26922
Monoisotopic Mass: 239.09462866
SMILES and InChIs

SMILES:
N1(c2cc(ccc2)C(=O)O)Cc2c(C1)cccc2
Canonical SMILES:
OC(=O)c1cccc(c1)N1Cc2c(C1)cccc2
InChI:
InChI=1S/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKey:
OPNQQNYLEULRRV-UHFFFAOYSA-N

Cite this record

CBID:14604 http://www.chembase.cn/molecule-14604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1H-isoindol-2-yl)benzoic acid
IUPAC Traditional name
3-(1,3-dihydroisoindol-2-yl)benzoic acid
Synonyms
3-(isoindolin-2-yl)benzoic acid
3-(1,3-Dihydro-isoindol-2-yl)-benzoic acid
3-(1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CAS Number
130373-81-8
MDL Number
MFCD00755025
PubChem SID
160977911
PubChem CID
937745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 937745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.753399  H Acceptors
H Donor LogD (pH = 5.5) 2.3969998 
LogD (pH = 7.4) 0.62036  Log P 3.214573 
Molar Refractivity 70.91 cm3 Polarizability 26.329866 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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