(1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 127422
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: O[C@H]([C@H](N1CCOCC1)c1ccc2OCOc2c1)C
• Canonical SMILES: C[C@@H]([C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)O
• InChI: InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1
• InChIKey: KFSXLIJSXOJBCB-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: filenadol
• Synonyms: (±)-erythro-1-(3,4-methylenedioxyphenyl)-1-morpholinopropan-2-ol; Filenadol

Database IDs

• CAS Number: 78168-92-0
• PubChem SID: 162221743
• PubChem CID: 71224
• Chemspider ID: 64359
• Wikipedia Title: Filenadol

CALCULATED PROPERTIES

• Acid pKa: 14.8125105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20511748
• LogD (pH = 7.4): 1.0691004
• Log P: 1.1056157
• Molar Refractivity: 69.8234 cm^3
• Polarizability: 27.806122 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true