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

• ChemBase ID: 248333
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: c1(nc2c(s1)cccc2)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H10N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-9H,(H,14,15)
• InChIKey: QDTDFSFRIDFTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-phenyl-1,3-benzothiazol-2-amine
• Synonyms: N-phenyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 1843-21-6
• MDL Number: MFCD00453249
• PubChem SID: 164304243
• PubChem CID: 230981

CALCULATED PROPERTIES

• Acid pKa: 13.086841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.236686
• LogD (pH = 7.4): 4.2376347
• Log P: 4.2376475
• Molar Refractivity: 65.0882 cm^3
• Polarizability: 26.38012 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.606

Product Information

• Purity: 95%