2-(2-amino-5-chlorophenyl)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 271025
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)c1cc(ccc1N)Cl
• Canonical SMILES: O=C1C2CCCCC2C(=O)N1c1cc(Cl)ccc1N
• InChI: InChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2
• InChIKey: KDLGEEURYFHQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-chlorophenyl)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-amino-5-chlorophenyl)-hexahydroisoindole-1,3-dione
• Synonyms: 2-(2-amino-5-chlorophenyl)-octahydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD09739397
• PubChem SID: 164326935
• PubChem CID: 16792589

CALCULATED PROPERTIES

• Acid pKa: 17.502663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.174544
• LogD (pH = 7.4): 2.174664
• Log P: 2.1746657
• Molar Refractivity: 73.0097 cm^3
• Polarizability: 27.902424 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%