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106352-01-6 molecular structure
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3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid

ChemBase ID: 232419
Molecular Formular: C16H11NO4
Molecular Mass: 281.26284
Monoisotopic Mass: 281.06880784
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C(=O)O)ccc1
Canonical SMILES:
OC(=O)c1cccc(c1)CN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKey:
ZUWJKVVWOLYFRK-UHFFFAOYSA-N

Cite this record

CBID:232419 http://www.chembase.cn/molecule-232419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
IUPAC Traditional name
3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
Synonyms
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid
CAS Number
106352-01-6
MDL Number
MFCD00418210
PubChem SID
164288329
PubChem CID
554985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06688 external link Add to cart Please log in.
Data Source Data ID
PubChem 554985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0299525  H Acceptors
H Donor LogD (pH = 5.5) 0.81840855 
LogD (pH = 7.4) -0.8424833  Log P 2.2991552 
Molar Refractivity 76.0803 cm3 Polarizability 27.922075 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
202 - 212°C expand Show data source
Hydrophobicity(logP)
3.025 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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