{2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 116120
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: n1c(sc2c1cc(cc2C)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2c(s1)c(C)cc(c2)C)C
• InChI: InChI=1S/C13H19N3S/c1-9-7-10(2)12-11(8-9)15-13(17-12)14-5-6-16(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
• InChIKey: VRIMNOZCTABKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD21091906
• PubChem SID: 162102235
• PubChem CID: 56724835

CALCULATED PROPERTIES

• Acid pKa: 15.5828905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3213538
• LogD (pH = 7.4): 2.056114
• Log P: 3.315987
• Molar Refractivity: 74.8973 cm^3
• Polarizability: 29.182354 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.513

Product Information

• Purity: 95+%