5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride

• ChemBase ID: 95115
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: n1c(C2CCNCC2)c2c(ccc(c2)F)o1.Cl
• Canonical SMILES: Fc1ccc2c(c1)c(no2)C1CCNCC1.Cl
• InChI: InChI=1S/C12H13FN2O.ClH/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H
• InChIKey: HSOJFILHZZEWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride
• IUPAC Traditional name: 5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride
• Synonyms: 4-(5-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride; 5-Fluoro-3-(piperidin-4-yl)-1,2-benzisoxazole hydrochloride 97%; 5-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride; 5-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride; 5-氟-3-(4-哌啶基)-1,2-苯并异恶唑盐酸盐

Database IDs

• CAS Number: 84163-16-6
• MDL Number: MFCD06200879
• PubChem SID: 162081765
• PubChem CID: 2794754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4757301
• LogD (pH = 7.4): -0.65965056
• Log P: 1.7343191
• Molar Refractivity: 59.0672 cm^3
• Polarizability: 23.407766 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 293-295°C (dec.); 300-301°C; ca 298°C dec.

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%

DETAILS

Toronto Research Chemicals - F595835

An intermediate of 5-Fluoro Risperidone (F595925).

REFERENCES

• Strupczewski, J.T., et al.: J. Med. Chem., 28, 761 (1985)