4-{4-[(methylamino)methyl]-1,3-oxazol-2-yl}benzonitrile

• ChemBase ID: 248878
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1c(occ1CNC)c1ccc(C#N)cc1
• Canonical SMILES: CNCc1coc(n1)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H11N3O/c1-14-7-11-8-16-12(15-11)10-4-2-9(6-13)3-5-10/h2-5,8,14H,7H2,1H3
• InChIKey: PGSYWTCBZRNDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(methylamino)methyl]-1,3-oxazol-2-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[(methylamino)methyl]-1,3-oxazol-2-yl}benzonitrile
• Synonyms: 4-{4-[(methylamino)methyl]-1,3-oxazol-2-yl}benzonitrile

Database IDs

• MDL Number: MFCD21213190
• PubChem SID: 164304788
• PubChem CID: 65288756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1350662
• LogD (pH = 7.4): 0.59586006
• Log P: 1.4358244
• Molar Refractivity: 70.3164 cm^3
• Polarizability: 23.62165 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%