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

• ChemBase ID: 229842
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(s1)cccc2)NCCCC
• Canonical SMILES: CCCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H14N2S/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: CYBYZFOJJXHSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-butyl-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-butyl-amine

Database IDs

• CAS Number: 24622-31-9
• MDL Number: MFCD00613459
• PubChem SID: 164285752
• PubChem CID: 3837338

CALCULATED PROPERTIES

• Acid pKa: 15.696867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5913665
• LogD (pH = 7.4): 3.5943606
• Log P: 3.594399
• Molar Refractivity: 60.6694 cm^3
• Polarizability: 24.131632 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.214

Product Information

• Purity: 95%