N-(butan-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 242425
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(s1)cccc2)NC(CC)C
• Canonical SMILES: CCC(Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C11H14N2S/c1-3-8(2)12-11-13-9-6-4-5-7-10(9)14-11/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: NIQUVXGLIIIHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(sec-butyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(sec-butyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 28291-73-8
• MDL Number: MFCD06370787
• PubChem SID: 164298335
• PubChem CID: 591708

CALCULATED PROPERTIES

• Acid pKa: 15.227237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.563491
• LogD (pH = 7.4): 3.5663683
• Log P: 3.5664053
• Molar Refractivity: 60.4872 cm^3
• Polarizability: 24.1317 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.994

Product Information

• Purity: 95%