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

• ChemBase ID: 116353
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCCN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1C)nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-11-3-4-13-14(12(11)2)17-15(20-13)16-5-6-18-7-9-19-10-8-18/h3-4H,5-10H2,1-2H3,(H,16,17)
• InChIKey: HBWKOGYTTXZTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631697
• PubChem SID: 162101196
• PubChem CID: 45496425

CALCULATED PROPERTIES

• Acid pKa: 15.60143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1393151
• LogD (pH = 7.4): 3.0556502
• Log P: 3.0974867
• Molar Refractivity: 83.9718 cm^3
• Polarizability: 32.810493 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.003

Product Information

• Purity: 95+%