bis((3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine) hydrate

• ChemBase ID: 44458
• Molecular Formular: C38H42F2N2O7
• Molecular Mass: 676.7460864
• Monoisotopic Mass: 676.29600813
• SMILES: c12cc(OC[C@H]3[C@H](c4ccc(cc4)F)CCNC3)ccc1OCO2.c12cc(OC[C@H]3[C@H](c4ccc(cc4)F)CCNC3)ccc1OCO2.O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.O
• InChI: InChI=1S/2C19H20FNO3.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h2*1-6,9,14,17,21H,7-8,10-12H2;1H2/t2*14-,17-;/m00./s1
• InChIKey: ZXJDTEDKPXHKJZ-HBQYTBQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine) hydrate
• IUPAC Traditional name: bis(paroxetine) hydrate
• Synonyms: Paroxetine hydrochloride hemihydrate

Database IDs

• CAS Number: 110429-35-1
• MDL Number: MFCD03658863
• PubChem SID: 162049221
• PubChem CID: 56829429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.055298023
• LogD (pH = 7.4): 0.82675153
• Log P: 3.1482487
• Molar Refractivity: 88.0237 cm^3
• Polarizability: 34.4942 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%