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

• ChemBase ID: 53127
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: o1nc(c2ccc(cc12)F)C1CCNCC1.Cl
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCNCC1.Cl
• InChI: InChI=1S/C12H13FN2O.ClH/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H
• InChIKey: CWPSRUREOSBKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride
• IUPAC Traditional name: 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride
• Synonyms: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride; 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride; 6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride; 6-Fluoro-3-(piperidin-4-yl)-1,2-benzisoxazole hydrochloride; 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HCl; 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

Database IDs

• CAS Number: 84163-13-3
• MDL Number: MFCD06658529
• PubChem SID: 162057890
• PubChem CID: 11334359

CALCULATED PROPERTIES

• Molar Refractivity: 59.0672 cm^3
• Polarizability: 23.407127 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4753549
• LogD (pH = 7.4): -0.65515214
• Log P: 1.7343191

PROPERTIES

Physical Property

• Melting Point: 293-295°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Salt Data: HCl