2-(piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 13594
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1ccc2c(c1)nc(o2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C11H13N3O/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
• InChIKey: HLKHIJZYKGDCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(piperazin-1-yl)-1,3-benzoxazole; 2-piperazin-1-yl-1,3-benzoxazole; 2-Piperazin-1-yl-benzooxazole; 2-piperazino-1,3-benzoxazole

Database IDs

• CAS Number: 111628-39-8
• MDL Number: MFCD04035522
• PubChem SID: 160976901
• PubChem CID: 647818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2962266
• LogD (pH = 7.4): 0.3407884
• Log P: 1.5762309
• Molar Refractivity: 57.3804 cm^3
• Polarizability: 23.126608 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%