3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine hydrochloride

• ChemBase ID: 31516
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c12c(noc1CCNC2)c1cc2c(OCO2)cc1.Cl
• Canonical SMILES: N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C13H12N2O3.ClH/c1-2-11-12(17-7-16-11)5-8(1)13-9-6-14-4-3-10(9)18-15-13;/h1-2,5,14H,3-4,6-7H2;1H
• InChIKey: RBAGDVPAPGWYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine hydrochloride
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine hydrochloride
• Synonyms: 3-Benzo[1,3]dioxol-5-yl-4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD11506581
• PubChem SID: 160994823
• PubChem CID: 46736512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6101171
• LogD (pH = 7.4): 0.012753123
• Log P: 1.2836374
• Molar Refractivity: 64.5766 cm^3
• Polarizability: 25.964079 Å^3
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false