dimethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine

• ChemBase ID: 118184
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2c(s1)cc(cc2)C)C
• InChI: InChI=1S/C12H17N3S/c1-9-4-5-10-11(8-9)16-12(14-10)13-6-7-15(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: NAUHKFSOYMOUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• Synonyms: N,N-dimethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986976
• PubChem SID: 162102532
• PubChem CID: 33679947

CALCULATED PROPERTIES

• Acid pKa: 15.145796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16696277
• LogD (pH = 7.4): 1.5620338
• Log P: 2.8025658
• Molar Refractivity: 69.8561 cm^3
• Polarizability: 27.415524 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.18

Product Information

• Purity: 95+%