1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride

• ChemBase ID: 154197
• Molecular Formular: C21H22ClF3N2O2
• Molecular Mass: 426.8597896
• Monoisotopic Mass: 426.13219029
• SMILES: c1ccc2c(c1)C1(CCN(CC1)CCc1ccc(cc1)C(F)(F)F)OC(=O)N2.Cl
• Canonical SMILES: O=C1Nc2ccccc2C2(O1)CCN(CC2)CCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C21H21F3N2O2.ClH/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20;/h1-8H,9-14H2,(H,25,27);1H
• InChIKey: KRRISOFSWVKYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
• IUPAC Traditional name: 1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-spiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
• Synonyms: 1′-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4′-peperidin]-2(1H)-one; RS 102895 hydrochloride

Database IDs

• MDL Number: MFCD08703093
• PubChem SID: 24724588; 162248336
• PubChem CID: 16759153

CALCULATED PROPERTIES

• Acid pKa: 12.703043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2704957
• LogD (pH = 7.4): 2.9040449
• Log P: 4.4230323
• Molar Refractivity: 101.7812 cm^3
• Polarizability: 37.54155 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21F3N2O2 · HCl

DETAILS

Sigma Aldrich - R1903

Biochem/physiol Actions
RS 102895 hydrochloride is a chemokine receptor CCR2 antagonist.