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

• ChemBase ID: 87499
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: o1c2cccc(c2nc1CC)N
• Canonical SMILES: CCc1oc2c(n1)c(N)ccc2
• InChI: InChI=1S/C9H10N2O/c1-2-8-11-9-6(10)4-3-5-7(9)12-8/h3-5H,2,10H2,1H3
• InChIKey: ASWXQMIZDXNTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104506
• PubChem CID: 12071589

CALCULATED PROPERTIES

• Acid pKa: 18.352268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.314457
• LogD (pH = 7.4): 1.314539
• Log P: 1.31454
• Molar Refractivity: 46.4911 cm^3
• Polarizability: 18.571144 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant