{2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 118211
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1sc2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C13H19N3S/c1-9-5-6-11-12(10(9)2)15-13(17-11)14-7-8-16(3)4/h5-6H,7-8H2,1-4H3,(H,14,15)
• InChIKey: LMBBNAFVDSRQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11987001
• PubChem SID: 162090230
• PubChem CID: 33680065

CALCULATED PROPERTIES

• Acid pKa: 15.602687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32689607
• LogD (pH = 7.4): 2.055328
• Log P: 3.315987
• Molar Refractivity: 74.8973 cm^3
• Polarizability: 29.180283 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.437

Product Information

• Purity: 95+%