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

• ChemBase ID: 118209
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c12nc(sc1c(ccc2OC)C)NCCCN(C)C
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCCN(C)C)C
• InChI: InChI=1S/C14H21N3OS/c1-10-6-7-11(18-4)12-13(10)19-14(16-12)15-8-5-9-17(2)3/h6-7H,5,8-9H2,1-4H3,(H,15,16)
• InChIKey: OBISERFKZQJZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986999
• PubChem SID: 162090033
• PubChem CID: 33680055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6520483
• LogD (pH = 7.4): 0.7160069
• Log P: 2.7048542
• Molar Refractivity: 81.1847 cm^3
• Polarizability: 31.765858 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.82654

PROPERTIES

Physical Property

• Partition Coefficient: 2.537

Product Information

• Purity: 95+%