2-ethyl-1,3-benzoxazol-6-amine

• ChemBase ID: 40656
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(oc2c1ccc(c2)N)CC
• Canonical SMILES: CCc1nc2c(o1)cc(cc2)N
• InChI: InChI=1S/C9H10N2O/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2,10H2,1H3
• InChIKey: MHQNGPNKTDZAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-ethyl-1,3-benzoxazol-6-amine
• Synonyms: 2-Ethyl-1,3-benzoxazol-6-amine

Database IDs

• CAS Number: 855423-35-7
• MDL Number: MFCD03791184
• PubChem SID: 162045419
• PubChem CID: 2763575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3139876
• LogD (pH = 7.4): 1.3145331
• Log P: 1.31454
• Molar Refractivity: 46.4911 cm^3
• Polarizability: 18.566381 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%