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

• ChemBase ID: 259433
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: n1c(oc2c1cc(cc2)Cl)C1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)C1CCNCC1
• InChI: InChI=1S/C12H13ClN2O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
• InChIKey: CTXQQZDBUIIQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-2-(piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 5-chloro-2-(piperidin-4-yl)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD10690319
• PubChem SID: 164315343
• PubChem CID: 22293687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0552711
• LogD (pH = 7.4): -0.19505824
• Log P: 2.1505527
• Molar Refractivity: 62.4002 cm^3
• Polarizability: 25.615583 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%