2-(5-chloro-2-hydroxyphenyl)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 233260
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)c1cc(ccc1O)Cl
• Canonical SMILES: O=C1C2CCCCC2C(=O)N1c1cc(Cl)ccc1O
• InChI: InChI=1S/C14H14ClNO3/c15-8-5-6-12(17)11(7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,9-10,17H,1-4H2
• InChIKey: CJLBXVJNOYPCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-hydroxyphenyl)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(5-chloro-2-hydroxyphenyl)-hexahydroisoindole-1,3-dione
• Synonyms: 2-(5-chloro-2-hydroxyphenyl)hexahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01017575
• PubChem SID: 164289170
• PubChem CID: 2854357

CALCULATED PROPERTIES

• Acid pKa: 7.752444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6976223
• LogD (pH = 7.4): 2.5418165
• Log P: 2.7000263
• Molar Refractivity: 70.2902 cm^3
• Polarizability: 27.395142 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%