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

• ChemBase ID: 116119
• Molecular Formular: C14H20ClN3S
• Molecular Mass: 297.8467
• Monoisotopic Mass: 297.10664634
• SMILES: c12c(nc(s1)NCCN(CC)CC)c(ccc2Cl)C
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(C)ccc2Cl)CC
• InChI: InChI=1S/C14H20ClN3S/c1-4-18(5-2)9-8-16-14-17-12-10(3)6-7-11(15)13(12)19-14/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: BDKFGCVJACHNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091905
• PubChem SID: 162101166
• PubChem CID: 56724834

CALCULATED PROPERTIES

• Acid pKa: 15.5347805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83752424
• LogD (pH = 7.4): 2.340474
• Log P: 4.1202264
• Molar Refractivity: 84.1581 cm^3
• Polarizability: 32.970158 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.413

Product Information

• Purity: 95+%