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

• ChemBase ID: 229638
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2OS/c1-17-11-6-4-5-10(9-11)15-14-16-12-7-2-3-8-13(12)18-14/h2-9H,1H3,(H,15,16)
• InChIKey: JCAWUKQDWALLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(3-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD00115420
• PubChem SID: 164285548
• PubChem CID: 694151

CALCULATED PROPERTIES

• Acid pKa: 12.648878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0790234
• LogD (pH = 7.4): 4.079962
• Log P: 4.079976
• Molar Refractivity: 71.5514 cm^3
• Polarizability: 28.870638 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 4.547

Product Information

• Purity: 95%