N-benzyl-4-chloro-1,3-benzothiazol-2-amine

• ChemBase ID: 116292
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: n1c(sc2c1c(Cl)ccc2)NCc1ccccc1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCc1ccccc1
• InChI: InChI=1S/C14H11ClN2S/c15-11-7-4-8-12-13(11)17-14(18-12)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: OHZCOXMVVZSGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-chloro-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4-chloro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986761
• PubChem SID: 162100971
• PubChem CID: 33678355

CALCULATED PROPERTIES

• Acid pKa: 14.541981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.598579
• LogD (pH = 7.4): 4.599012
• Log P: 4.5990176
• Molar Refractivity: 76.2132 cm^3
• Polarizability: 30.074385 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.34

Product Information

• Purity: 95+%