N-butyl-6-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 231017
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCCC
• Canonical SMILES: CCCCNc1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C12H16N2S/c1-3-4-7-13-12-14-10-6-5-9(2)8-11(10)15-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: DKINZMVTXHHYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-butyl-6-methyl-1,3-benzothiazol-2-amine
• Synonyms: Butyl-(6-methyl-benzothiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03955541
• PubChem SID: 164286927
• PubChem CID: 2428446

CALCULATED PROPERTIES

• Acid pKa: 15.766574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1031094
• LogD (pH = 7.4): 4.1077604
• Log P: 4.1078205
• Molar Refractivity: 65.7106 cm^3
• Polarizability: 25.89328 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 4.713

Product Information

• Purity: 95%