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

• ChemBase ID: 53697
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1nc(c2ccccc12)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1noc2c1cccc2
• InChI: InChI=1S/C11H13N3O/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
• InChIKey: ZDFQBFVFCPABKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1,2-benzoxazole
• IUPAC Traditional name: 3-(piperazin-1-yl)-1,2-benzoxazole
• Synonyms: 3-(1-Piperazino)-1,2-benzisoxazole; 3-(1-Piperazinyl)-1,2-benzisoxazole; 3-Piperazin-1-yl-1,2-benzisoxazole; 3-(Piperazin-1-yl)benzo[d]isoxazole; 1-(1,2-Benzisoxazol-3-yl)piperazine; 3-(Piperazin-1-yl)-1,2-benzisoxazole 95%; 3-(1-piperazino)-1,2-benzisoxazole; 3-(1-哌嗪)-1,2-苯并异唑

Database IDs

• CAS Number: 87691-89-2
• MDL Number: MFCD08060968
• PubChem SID: 162058460
• PubChem CID: 13232475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3805356
• LogD (pH = 7.4): 0.23514566
• Log P: 1.5232421
• Molar Refractivity: 59.3252 cm^3
• Polarizability: 23.131607 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; 74-76°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 96%; 97%; 98%