[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 117914
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(cc(no1)CN)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CN
• InChI: InChI=1S/C11H12N2O2/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11/h2-6H,7,12H2,1H3
• InChIKey: KLGTYFNPHMEIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: 1-[5-(3-methoxyphenyl)-3-isoxazolyl]methanamine; {[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}amine hydrocloride

Database IDs

• CAS Number: 1018605-16-7
• MDL Number: MFCD16039340; MFCD10036107
• PubChem SID: 162089422
• PubChem CID: 28808413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5079308
• LogD (pH = 7.4): 0.18009903
• Log P: 0.95458674
• Molar Refractivity: 56.9281 cm^3
• Polarizability: 23.153097 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.584

Product Information

• Purity: 95+%
• Salt Data: HCl