3-(1,3-benzothiazol-2-yl)-3-methoxypropanoic acid

• ChemBase ID: 113509
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1(nc2c(s1)cccc2)C(CC(=O)O)OC
• Canonical SMILES: COC(c1nc2c(s1)cccc2)CC(=O)O
• InChI: InChI=1S/C11H11NO3S/c1-15-8(6-10(13)14)11-12-7-4-2-3-5-9(7)16-11/h2-5,8H,6H2,1H3,(H,13,14)
• InChIKey: PWLPZAGOMVPORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-3-methoxypropanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-3-methoxypropanoic acid
• Synonyms: 3-(1,3-benzothiazol-2-yl)-3-methoxypropanoic acid

Database IDs

• MDL Number: MFCD02943357
• PubChem SID: 162098913
• PubChem CID: 3151885

CALCULATED PROPERTIES

• Acid pKa: 4.426555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88116705
• LogD (pH = 7.4): -0.87885916
• Log P: 1.9893672
• Molar Refractivity: 58.5521 cm^3
• Polarizability: 24.208393 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.497

Product Information

• Purity: 95+%