methyl 2-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzoate

• ChemBase ID: 297579
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: COC(=O)c1ccccc1OCCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: COC(=O)c1ccccc1OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C19H17NO5/c1-24-19(23)15-9-4-5-10-16(15)25-12-6-11-20-17(21)13-7-2-3-8-14(13)18(20)22/h2-5,7-10H,6,11-12H2,1H3
• InChIKey: HKZSVOHHOCETSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzoate
• IUPAC Traditional name: methyl 2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoate
• Synonyms: 2-(3-Phthalimidopropoxy)benzoic acid methyl ester; Methyl 2-(3-phthalimidopropoxy)benzoate; 2-(3-酞酸咪唑丙醇)苯甲酸甲酯

Database IDs

• CAS Number: 115149-46-7
• MDL Number: MFCD08064244
• PubChem SID: 180683110
• PubChem CID: 13998446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6245854
• LogD (pH = 7.4): 2.6245854
• Log P: 2.6245854
• Molar Refractivity: 91.6544 cm^3
• Polarizability: 34.381584 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A