(3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione

• ChemBase ID: 162959
• Molecular Formular: C20H25BrClNO4
• Molecular Mass: 458.7738
• Monoisotopic Mass: 457.06554797
• SMILES: c1(ccc(cc1)OCCCCCC[C@]1(C(=O)N2[C@H](C(=O)O1)CCC2)CBr)Cl
• Canonical SMILES: BrC[C@@]1(CCCCCCOc2ccc(cc2)Cl)OC(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C20H25BrClNO4/c21-14-20(19(25)23-12-5-6-17(23)18(24)27-20)11-3-1-2-4-13-26-16-9-7-15(22)8-10-16/h7-10,17H,1-6,11-14H2/t17-,20+/m0/s1
• InChIKey: IHEVAFQIMLAROP-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione
• IUPAC Traditional name: (3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-tetrahydropyrrolo[2,1-c]morpholine-1,4-dione
• Synonyms: (3S,8aS)-3-(Bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-1,4(3H)-dione; 3-Bromomethyl-3-[6-(4-chlorophenoxyl)-hexyl]-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

Database IDs

• CAS Number: 467235-26-3
• PubChem SID: 162257094
• PubChem CID: 29974992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.657046
• LogD (pH = 7.4): 4.657046
• Log P: 4.657046
• Molar Refractivity: 106.547 cm^3
• Polarizability: 41.96094 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 83-84°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B685325

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