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

• ChemBase ID: 24734
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(oc2c1cccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H14N2O/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2
• InChIKey: YHVZEPIEDXIJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 4-(1,3-Benzoxazol-2-yl)piperidine; 2-(Piperidin-4-yl)-1,3-benzoxazole; 2-(piperidin-4-yl)benzo[d]oxazole; 2-piperidin-4-yl-1,3-benzoxazole; 2-(4-Piperidinyl)-1,3-benzoxazole; 2-PIPERIDIN-4-YL-BENZOOXAZOLE

Database IDs

• CAS Number: 51784-03-3
• MDL Number: MFCD01475844
• PubChem SID: 160988041
• PubChem CID: 770461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6593131
• LogD (pH = 7.4): -0.7990564
• Log P: 1.5465081
• Molar Refractivity: 57.5954 cm^3
• Polarizability: 23.77095 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 114 - 116 °C; 114-116°C
• Partition Coefficient: 1.136
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%