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

• ChemBase ID: 116122
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: [N+](=O)(c1cc2sc(nc2cc1)NCCN(C)C)[O-]
• Canonical SMILES: CN(CCNc1nc2c(s1)cc(cc2)[N+](=O)[O-])C
• InChI: InChI=1S/C11H14N4O2S/c1-14(2)6-5-12-11-13-9-4-3-8(15(16)17)7-10(9)18-11/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: JJPINNDWEGQNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091908
• PubChem SID: 162101508
• PubChem CID: 56724837

CALCULATED PROPERTIES

• Acid pKa: 14.950315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7311652
• LogD (pH = 7.4): 0.9984612
• Log P: 2.2291286
• Molar Refractivity: 72.1396 cm^3
• Polarizability: 27.52554 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.817

Product Information

• Purity: 95+%