3-[(3aR,7aR)-1,3-dioxo-octahydro-1H-isoindol-2-yl]-N-(2-chlorophenyl)propanamide

• ChemBase ID: 126389
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: Clc1ccccc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCN1C(=O)[C@H]2[C@H](C1=O)CCCC2
• InChI: InChI=1S/C17H19ClN2O3/c18-13-7-3-4-8-14(13)19-15(21)9-10-20-16(22)11-5-1-2-6-12(11)17(20)23/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,21)/t11-,12-/m1/s1
• InChIKey: PIBUBEBGJVBNLY-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,7aR)-1,3-dioxo-octahydro-1H-isoindol-2-yl]-N-(2-chlorophenyl)propanamide
• IUPAC Traditional name: captan
• Synonyms: Captan

Database IDs

• CAS Number: 133-06-2
• PubChem SID: 162220723
• PubChem CID: 2600915; 8606
• CHEMBL: 388676
• Chemspider ID: 8287
• KEGG ID: C14438
• Unique Ingredient Identifier: EOL5G26Q9F
• Wikipedia Title: Captan

CALCULATED PROPERTIES

• Acid pKa: 12.690294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.494931
• LogD (pH = 7.4): 2.494929
• Log P: 2.4949312
• Molar Refractivity: 87.593 cm^3
• Polarizability: 33.537643 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 °C (dec.)
• Boiling Point: N/A
• Density: 1.74 g/cm^3