Basic information
- CAS
351996-94-6- Standard SMILES
COc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1- InChIKey
JVIJCICMASYNLD-UHFFFAOYSA-N- Molecular formula
- C17H13NO5
- Average molar mass
- 311.29 g/mol
- Monoisotopic mass
- 311.07937252
Names & identifiers
- Preferred name
- 2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
- IUPAC
- 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
- English name
- 2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
- Molecular formula
- C17H13NO5
- Molecular weight
- 311.29
Names & synonyms
2-(4-methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid351996-94-6MFCD022075832-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid2-[(4-methoxyphenyl)methyl]-1,3-dioxo-isoindoline-5-carboxylic acidA2337/0098644Oprea1_330352MLS001197277SCHEMBL1418395CHEMBL1426981JVIJCICMASYNLD-UHFFFAOYSA-N
Show more names
2-(4-Methoxybenzyl)-1,3-dioxo-5-isoindolinecarboxylic acid1,3-diketo-2-(4-methoxybenzyl)isoindoline-5-carboxylic acid2-[(4-methoxyphenyl)methyl]-1,3-dioxo-isoindole-5-carboxylic acid2-[(4-methoxyphenyl)methyl]-1,3-dioxo-5-isoindolinecarboxylic acid
HMS2868I22AKOS002359994SB65954LS-04843SMR000555425DB-093256CS-0215834EU-0006898
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 497
Experimental & physicochemical properties
Solubility>46.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 550.6 · 550.6±40.0 °C(Predicted)
- Density
- 1.431 · 1.431±0.06 g/cm3(Predicted)
- pka
- 3.34 · 3.34±0.20(Predicted)
- form
- solid
- InChI
- 1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
- InChIKey
- JVIJCICMASYNLD-UHFFFAOYSA-N
- SMILES
- N2(C(=O)c3c(ccc(c3)C(=O)O)C2=O)Cc1ccc(cc1)OC
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Suppliers11 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海奥德瑞康医药有限公司18902198068 18912886236 · [email protected]
Related reactions
1 records
Compound notes
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