N-(2-phenylethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229827
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cccc2)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N2S/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,16,17)
• InChIKey: ZONFDQCCZSBEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2-phenylethyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-phenethyl-amine

Database IDs

• MDL Number: MFCD02930354
• PubChem SID: 164285737
• PubChem CID: 2404858

CALCULATED PROPERTIES

• Acid pKa: 15.497867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.280614
• LogD (pH = 7.4): 4.283596
• Log P: 4.283634
• Molar Refractivity: 76.1634 cm^3
• Polarizability: 29.991447 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.724

Product Information

• Purity: 95%