6-phenoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 229662
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(nc2c(s1)cc(Oc1ccccc1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)Oc1ccccc1
• InChI: InChI=1S/C13H10N2OS/c14-13-15-11-7-6-10(8-12(11)17-13)16-9-4-2-1-3-5-9/h1-8H,(H2,14,15)
• InChIKey: AGCIBKULIKCGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-phenoxy-1,3-benzothiazol-2-amine
• Synonyms: 6-Phenoxy-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD02765687
• PubChem SID: 164285572
• PubChem CID: 2344996

CALCULATED PROPERTIES

• Acid pKa: 16.46761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4165583
• LogD (pH = 7.4): 3.468377
• Log P: 3.469083
• Molar Refractivity: 67.5432 cm^3
• Polarizability: 27.078274 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%