{2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 116377
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: n1c(sc2c1cc(cc2)OC)NCCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(s2)NCCN(C)C
• InChI: InChI=1S/C12H17N3OS/c1-15(2)7-6-13-12-14-10-8-9(16-3)4-5-11(10)17-12/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: XBDLXAZTQSENCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(5-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD16631719
• PubChem SID: 162100987
• PubChem CID: 45496448

CALCULATED PROPERTIES

• Acid pKa: 15.181759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8412056
• LogD (pH = 7.4): 0.88915205
• Log P: 2.131473
• Molar Refractivity: 71.2781 cm^3
• Polarizability: 28.154787 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.838

Product Information

• Purity: 95+%