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

• ChemBase ID: 71610
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(oc2c1cccc2)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C11H12N2O/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2
• InChIKey: XKEVDZMTMKDMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1,3-benzoxazole
• Synonyms: 2-Pyrrolidin-2-yl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD06660811
• PubChem SID: 162037095
• PubChem CID: 4961929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4067813
• LogD (pH = 7.4): 0.14467102
• Log P: 1.5691345
• Molar Refractivity: 52.5844 cm^3
• Polarizability: 22.005165 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT