2-methyl-1,3-benzoxazol-4-amine

• ChemBase ID: 40199
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c2c(oc1C)cccc2N
• Canonical SMILES: Cc1oc2c(n1)c(N)ccc2
• InChI: InChI=1S/C8H8N2O/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,9H2,1H3
• InChIKey: OEULNBJKLTXMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazol-4-amine
• IUPAC Traditional name: 2-methyl-1,3-benzoxazol-4-amine
• Synonyms: 2-Methyl-1,3-benzoxazol-4-amine; 4-Amino-2-methyl-1,3-benzoxazole; 2-Methyl-1,3-benzoxazol-4-amine

Database IDs

• CAS Number: 342897-54-5
• MDL Number: MFCD08276948
• PubChem SID: 162044962
• PubChem CID: 10606897

CALCULATED PROPERTIES

• Acid pKa: 18.357048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6139158
• LogD (pH = 7.4): 0.61400306
• Log P: 0.6140042
• Molar Refractivity: 41.8642 cm^3
• Polarizability: 16.726547 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%