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

• ChemBase ID: 118224
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: c12c(sc(n1)NCCCN1CCOCC1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCCCN1CCOCC1)OC
• InChI: InChI=1S/C16H23N3O3S/c1-20-12-4-5-13(21-2)15-14(12)18-16(23-15)17-6-3-7-19-8-10-22-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
• InChIKey: XXFQRDWIUZFFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987013
• PubChem SID: 162091148
• PubChem CID: 33680106

CALCULATED PROPERTIES

• Acid pKa: 16.994486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6889594
• LogD (pH = 7.4): 1.752247
• Log P: 1.8152611
• Molar Refractivity: 91.6812 cm^3
• Polarizability: 36.177357 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.761

Product Information

• Purity: 95+%