{2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine

• ChemBase ID: 118230
• Molecular Formular: C14H20ClN3OS
• Molecular Mass: 313.8461
• Monoisotopic Mass: 313.10156096
• SMILES: c12c(sc(n1)NCCN(CC)CC)c(ccc2OC)Cl
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(OC)ccc2Cl)CC
• InChI: InChI=1S/C14H20ClN3OS/c1-4-18(5-2)9-8-16-14-17-12-11(19-3)7-6-10(15)13(12)20-14/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: LQXAWWOHJXBHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• Synonyms: N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11987019
• PubChem SID: 162089518
• PubChem CID: 33680133

CALCULATED PROPERTIES

• Acid pKa: 15.714139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16505955
• LogD (pH = 7.4): 1.6622359
• Log P: 3.4491336
• Molar Refractivity: 85.5801 cm^3
• Polarizability: 33.728962 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.071

Product Information

• Purity: 95+%