2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid

• ChemBase ID: 15202
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c12c(oc(n1)SC(C(=O)O)C)cccc2
• Canonical SMILES: OC(=O)C(Sc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)
• InChIKey: MWCCDEDKPAULRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
• Synonyms: 2-(Benzooxazol-2-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD03011588
• PubChem SID: 160978509
• PubChem CID: 644583

CALCULATED PROPERTIES

• Acid pKa: 4.1350875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9874396
• LogD (pH = 7.4): -0.70881313
• Log P: 2.367746
• Molar Refractivity: 55.6814 cm^3
• Polarizability: 22.95253 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false