N-benzyl-6-chloro-1,3-benzothiazol-2-amine

• ChemBase ID: 234146
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C14H11ClN2S/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: FGUYDZANGPMTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-chloro-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-6-chloro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 61249-37-4
• MDL Number: MFCD05263773
• PubChem SID: 164290056
• PubChem CID: 4340133

CALCULATED PROPERTIES

• Acid pKa: 14.494508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5965614
• LogD (pH = 7.4): 4.5989866
• Log P: 4.5990176
• Molar Refractivity: 76.2132 cm^3
• Polarizability: 30.048891 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.799

Product Information

• Purity: 95%