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

• ChemBase ID: 118731
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: c1(c(onc1C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(N)onc1C
• InChI: InChI=1S/C10H9FN2O/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,12H2,1H3
• InChIKey: HXTCHTAPZWBENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915919-94-7
• MDL Number: MFCD08446439
• PubChem SID: 162103163
• PubChem CID: 16606660

CALCULATED PROPERTIES

• Acid pKa: 16.087296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5189202
• LogD (pH = 7.4): 1.519447
• Log P: 1.5194538
• Molar Refractivity: 51.3978 cm^3
• Polarizability: 19.81282 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.258

Product Information

• Purity: 95+%