1-(6-butyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116004
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)CCCC
• Canonical SMILES: CCCCc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C15H18N2O2S/c1-2-3-4-10-5-6-12-13(7-10)20-15(16-12)17-8-11(9-17)14(18)19/h5-7,11H,2-4,8-9H2,1H3,(H,18,19)
• InChIKey: GXSMMWCYTPKRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-butyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-butyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(6-butyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091789
• PubChem SID: 162102213
• PubChem CID: 52903695

CALCULATED PROPERTIES

• Acid pKa: 4.5281887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2097929
• LogD (pH = 7.4): 1.4428346
• Log P: 4.0966635
• Molar Refractivity: 78.7467 cm^3
• Polarizability: 31.18111 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.028

Product Information

• Purity: 95+%