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

• ChemBase ID: 113828
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(s1)cc(cc2)CCCC)N
• Canonical SMILES: CCCCc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C11H14N2S/c1-2-3-4-8-5-6-9-10(7-8)14-11(12)13-9/h5-7H,2-4H2,1H3,(H2,12,13)
• InChIKey: GFGBNISGCXRRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-butyl-1,3-benzothiazol-2-amine
• Synonyms: 6-butylbenzo[d]thiazol-2-amine; 6-Butyl-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD02663850
• PubChem SID: 162099344
• PubChem CID: 1589210

CALCULATED PROPERTIES

• Acid pKa: 16.432953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7614408
• LogD (pH = 7.4): 3.8151894
• Log P: 3.8159232
• Molar Refractivity: 60.1466 cm^3
• Polarizability: 24.04666 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Partition Coefficient: 3.343
• Hydrophobicity(logP): 3.909

Product Information

• Purity: 95%; 95+%