4-methyl-3-(pyridin-3-yl)-1,2-oxazol-5-amine

• ChemBase ID: 235305
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(c(noc1N)c1cnccc1)C
• Canonical SMILES: Nc1onc(c1C)c1cccnc1
• InChI: InChI=1S/C9H9N3O/c1-6-8(12-13-9(6)10)7-3-2-4-11-5-7/h2-5H,10H2,1H3
• InChIKey: PAVSMHRBIBKPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyridin-3-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-methyl-3-(pyridin-3-yl)-1,2-oxazol-5-amine
• Synonyms: 4-methyl-3-(pyridin-3-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD11209331
• PubChem SID: 164291215
• PubChem CID: 33784076

CALCULATED PROPERTIES

• Acid pKa: 17.00417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91173434
• LogD (pH = 7.4): 0.9267848
• Log P: 0.9269809
• Molar Refractivity: 49.1022 cm^3
• Polarizability: 19.264793 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%