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

• ChemBase ID: 116173
• Molecular Formular: C15H20ClN3OS
• Molecular Mass: 325.8568
• Monoisotopic Mass: 325.10156096
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCCCN1CCOCC1
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCCCN1CCOCC1
• InChI: InChI=1S/C15H20ClN3OS/c1-11-9-12(16)10-13-14(11)18-15(21-13)17-3-2-4-19-5-7-20-8-6-19/h9-10H,2-8H2,1H3,(H,17,18)
• InChIKey: JMKZARJRKZALLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107045
• PubChem CID: 71300264

CALCULATED PROPERTIES

• Polarizability: 34.758774 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Log P: 3.2480698
• Molar Refractivity: 88.6008 cm^3
• Acid pKa: 16.148724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1127098
• LogD (pH = 7.4): 3.183863

PROPERTIES

Physical Property

• Partition Coefficient: 2.815

Product Information

• Purity: 95+%