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

• ChemBase ID: 118237
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCCN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3O2S/c1-18-11-2-3-12-13(10-11)20-14(16-12)15-4-5-17-6-8-19-9-7-17/h2-3,10H,4-9H2,1H3,(H,15,16)
• InChIKey: CWFPAZAYRXASCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987025
• PubChem SID: 162090158
• PubChem CID: 33680158

CALCULATED PROPERTIES

• Acid pKa: 15.189329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9632629
• LogD (pH = 7.4): 1.8717855
• Log P: 1.9129727
• Molar Refractivity: 80.3526 cm^3
• Polarizability: 31.798658 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.404

Product Information

• Purity: 95+%