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

• ChemBase ID: 118243
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c12c(sc(n1)NCCN1CCOCC1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCCN1CCOCC1)OC
• InChI: InChI=1S/C15H21N3O3S/c1-19-11-3-4-12(20-2)14-13(11)17-15(22-14)16-5-6-18-7-9-21-10-8-18/h3-4H,5-10H2,1-2H3,(H,16,17)
• InChIKey: FCGIYPBXRHJZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987031
• PubChem SID: 162098625
• PubChem CID: 33680180

CALCULATED PROPERTIES

• Acid pKa: 16.329664
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8245922
• LogD (pH = 7.4): 1.7159452
• Log P: 1.7553015
• Molar Refractivity: 86.8158 cm^3
• Polarizability: 34.339012 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.319

Product Information

• Purity: 95+%