1-{[1,3]oxazolo[5,4-b]pyridin-2-yl}piperazine

• ChemBase ID: 33203
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c1(oc2c(n1)cccn2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc2c(o1)nccc2
• InChI: InChI=1S/C10H12N4O/c1-2-8-9(12-3-1)15-10(13-8)14-6-4-11-5-7-14/h1-3,11H,4-7H2
• InChIKey: FPNJTRKJOCKUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,3]oxazolo[5,4-b]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-{[1,3]oxazolo[5,4-b]pyridin-2-yl}piperazine
• Synonyms: 2-Piperazin-1-yl[1,3]oxazolo[5,4-b]pyridine

Database IDs

• MDL Number: MFCD11696404
• PubChem SID: 160996510
• PubChem CID: 22328789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1513937
• LogD (pH = 7.4): -0.51754177
• Log P: 0.7260205
• Molar Refractivity: 55.1761 cm^3
• Polarizability: 21.57106 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false