5,7-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118242
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(sc2c1cc(cc2C)C)NCCN1CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-11-9-12(2)14-13(10-11)17-15(20-14)16-3-4-18-5-7-19-8-6-18/h9-10H,3-8H2,1-2H3,(H,16,17)
• InChIKey: NSSQLJPYZCRGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 5,7-dimethyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987030
• PubChem SID: 162091153
• PubChem CID: 33680176

CALCULATED PROPERTIES

• Acid pKa: 15.581636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1670437
• LogD (pH = 7.4): 3.0587268
• Log P: 3.0974867
• Molar Refractivity: 83.9718 cm^3
• Polarizability: 32.81253 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.079

Product Information

• Purity: 95+%