7-chloro-4-methoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118229
• Molecular Formular: C15H20ClN3O2S
• Molecular Mass: 341.8562
• Monoisotopic Mass: 341.09647558
• SMILES: c12c(sc(n1)NCCCN1CCOCC1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCCN1CCOCC1)Cl
• InChI: InChI=1S/C15H20ClN3O2S/c1-20-12-4-3-11(16)14-13(12)18-15(22-14)17-5-2-6-19-7-9-21-10-8-19/h3-4H,2,5-10H2,1H3,(H,17,18)
• InChIKey: UYKUCJJDTMGTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-4-methoxy-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987018
• PubChem SID: 162098058
• PubChem CID: 33680127

CALCULATED PROPERTIES

• Acid pKa: 16.327827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4589839
• LogD (pH = 7.4): 2.515098
• Log P: 2.576977
• Molar Refractivity: 90.0228 cm^3
• Polarizability: 35.55065 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.397

Product Information

• Purity: 95+%