2-methyl-1,3-benzoxazol-5-amine

• ChemBase ID: 41732
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c2c(oc1C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C8H8N2O/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3
• InChIKey: FECYTFWPNCBIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-methyl-1,3-benzoxazol-5-amine
• Synonyms: 2-Methyl-1,3-benzoxazol-5-amine; 2-Methyl-1,3-benzoxazol-5-amine; 5-Amino-2-methyl-1,3-benzoxazole

Database IDs

• CAS Number: 72745-76-7
• MDL Number: MFCD00628970
• PubChem SID: 162046495
• PubChem CID: 737920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61279225
• LogD (pH = 7.4): 0.6139889
• Log P: 0.6140042
• Molar Refractivity: 41.8642 cm^3
• Polarizability: 16.722 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 53 °C; 50-53°C; 72 - 74°C; 72-75°C
• Boiling Point: 165°C/8mm
• Hydrophobicity(logP): 1.132

Safety Information

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

Product Information

• Purity: >95%; 95%