5-(ethanesulfonyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 72135
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C9H10N2O3S/c1-2-15(12,13)6-3-4-8-7(5-6)11-9(10)14-8/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: FUXAZMZRMRYBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-(ethanesulfonyl)-1,3-benzoxazol-2-amine
• Synonyms: 5-(Ethylsulfonyl)-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD06655668
• PubChem SID: 162037291
• PubChem CID: 4962239

CALCULATED PROPERTIES

• Acid pKa: 13.738717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5244871
• LogD (pH = 7.4): 0.5244949
• Log P: 0.5244952
• Molar Refractivity: 55.566 cm^3
• Polarizability: 22.808035 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.511

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%