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

• ChemBase ID: 118227
• Molecular Formular: C12H16ClN3OS
• Molecular Mass: 285.79294
• Monoisotopic Mass: 285.07026083
• SMILES: c12c(sc(n1)NCCN(C)C)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCN(C)C)Cl
• InChI: InChI=1S/C12H16ClN3OS/c1-16(2)7-6-14-12-15-10-9(17-3)5-4-8(13)11(10)18-12/h4-5H,6-7H2,1-3H3,(H,14,15)
• InChIKey: PCWSQHKZUUMQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987016
• PubChem SID: 162090045
• PubChem CID: 33680119

CALCULATED PROPERTIES

• Acid pKa: 15.71524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24977447
• LogD (pH = 7.4): 1.4713094
• Log P: 2.7355177
• Molar Refractivity: 76.0829 cm^3
• Polarizability: 30.050537 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.389

Product Information

• Purity: 95+%