N-(2,6-dimethylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-3-amine

• ChemBase ID: 62234
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(c2c(on1)CCNC2)Nc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1Nc1noc2c1CNCC2)C
• InChI: InChI=1S/C14H17N3O/c1-9-4-3-5-10(2)13(9)16-14-11-8-15-7-6-12(11)18-17-14/h3-5,15H,6-8H2,1-2H3,(H,16,17)
• InChIKey: FNEWZKWCGBAAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-3-amine
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-3-amine
• Synonyms: (2,6-Dimethyl-phenyl)-(4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridin-3-yl)-amine

Database IDs

• MDL Number: MFCD21605860
• PubChem SID: 162027973
• PubChem CID: 66509284

CALCULATED PROPERTIES

• Acid pKa: 14.042485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4585804
• LogD (pH = 7.4): 2.1635509
• Log P: 2.6885543
• Molar Refractivity: 72.9276 cm^3
• Polarizability: 26.80018 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false