N-methyl-1,3-benzoxazol-2-amine

• ChemBase ID: 44370
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(oc2c1cccc2)NC
• Canonical SMILES: CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H8N2O/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,9,10)
• InChIKey: RNDXNZLSLYKBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-methylamino-
• Synonyms: N-Methyl-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 101333-98-6; 19776-98-8
• MDL Number: MFCD00613415
• PubChem SID: 162049133
• PubChem CID: 590605

CALCULATED PROPERTIES

• Acid pKa: 13.833751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4768698
• LogD (pH = 7.4): 1.4768931
• Log P: 1.4768935
• Molar Refractivity: 42.3902 cm^3
• Polarizability: 16.803335 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C; 99 - 101°C
• Hydrophobicity(logP): 1.886

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%