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

• ChemBase ID: 118236
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3OS/c1-11-2-3-12-13(10-11)19-14(16-12)15-4-5-17-6-8-18-9-7-17/h2-3,10H,4-9H2,1H3,(H,15,16)
• InChIKey: CEJWRWIDUJIPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987024
• PubChem SID: 162102794
• PubChem CID: 33680154

CALCULATED PROPERTIES

• Acid pKa: 15.144628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6530102
• LogD (pH = 7.4): 2.5447345
• Log P: 2.5840654
• Molar Refractivity: 78.9306 cm^3
• Polarizability: 31.046692 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.746

Product Information

• Purity: 95+%