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

• ChemBase ID: 115997
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-17-8-2-3-9-10(4-8)18-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: VEZNMMRDKUGBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091782
• PubChem SID: 162102166
• PubChem CID: 52903681

CALCULATED PROPERTIES

• Acid pKa: 4.312743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9849618
• LogD (pH = 7.4): -0.7434647
• Log P: 2.0104876
• Molar Refractivity: 66.3657 cm^3
• Polarizability: 26.444574 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.327

Product Information

• Purity: 95+%