(5-methoxy-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 308174
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c2c(oc1CN)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CN
• InChI: InChI=1S/C9H10N2O2/c1-12-6-2-3-8-7(4-6)11-9(5-10)13-8/h2-4H,5,10H2,1H3
• InChIKey: YTJKOTYLRCBOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-methoxy-1,3-benzoxazol-2-yl)methanamine
• Synonyms: 1-(5-methoxy-1,3-benzoxazol-2-yl)methanamine; (5-METHOXY-1,3-BENZOXAZOL-2-YL)METHYLAMINE

Database IDs

• CAS Number: 944897-49-8
• MDL Number: MFCD10696601

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4135568
• LogD (pH = 7.4): 0.11107901
• Log P: 0.36112902
• Molar Refractivity: 46.9867 cm^3
• Polarizability: 19.704546 Å^3
• Polar Surface Area: 61.28 Å^2

PROPERTIES

Product Information

• Purity: 98%