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

• ChemBase ID: 11004
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: n1c(oc2c1cccc2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C10H9NO3S/c12-9(13)5-6-15-10-11-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H,12,13)
• InChIKey: DAPKNYUHIYHYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
• Synonyms: 3-(benzo[d]oxazol-2-ylthio)propanoic acid; 3-(Benzooxazol-2-ylsulfanyl)propionic acid

Database IDs

• CAS Number: 60788-67-2
• MDL Number: MFCD00722953
• PubChem SID: 160974311
• PubChem CID: 739776

CALCULATED PROPERTIES

• Acid pKa: 4.337861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.054353
• LogD (pH = 7.4): -0.69156045
• Log P: 2.2435505
• Molar Refractivity: 55.7885 cm^3
• Polarizability: 22.950157 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false