5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 249432
• Molecular Formular: C11H13N3O4S
• Molecular Mass: 283.30362
• Monoisotopic Mass: 283.06267691
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)N
• Canonical SMILES: Nc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)
• InChIKey: WXFJVTBRUSNYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine
• Synonyms: 5-(morpholin-4-ylsulfonyl)-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD06655803
• PubChem SID: 164305342
• PubChem CID: 4962378

CALCULATED PROPERTIES

• Acid pKa: 13.733439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0100616785
• LogD (pH = 7.4): 0.010071589
• Log P: 0.010071907
• Molar Refractivity: 67.9226 cm^3
• Polarizability: 27.63814 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%