1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine

• ChemBase ID: 255846
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(onc(c1)C)CN1CCNCC1
• Canonical SMILES: Cc1noc(c1)CN1CCNCC1
• InChI: InChI=1S/C9H15N3O/c1-8-6-9(13-11-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3
• InChIKey: IICSMQOSSHSZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine
• Synonyms: 3-methyl-5-(piperazin-1-ylmethyl)-1,2-oxazole

Database IDs

• MDL Number: MFCD08444202
• PubChem SID: 164311756
• PubChem CID: 9106582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.332942
• LogD (pH = 7.4): -2.016271
• Log P: -0.20536909
• Molar Refractivity: 51.2671 cm^3
• Polarizability: 19.60391 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%