4-(6-ethoxy-1,3-benzothiazol-2-yl)aniline

• ChemBase ID: 118812
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c(s1)cc(cc2)OCC)c1ccc(N)cc1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)c1ccc(cc1)N
• InChI: InChI=1S/C15H14N2OS/c1-2-18-12-7-8-13-14(9-12)19-15(17-13)10-3-5-11(16)6-4-10/h3-9H,2,16H2,1H3
• InChIKey: LEOZQOJMMLSBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-ethoxy-1,3-benzothiazol-2-yl)aniline
• IUPAC Traditional name: 4-(6-ethoxy-1,3-benzothiazol-2-yl)aniline
• Synonyms: [4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]amine; 4-(6-Ethoxy-benzothiazol-2-yl)-phenylamine

Database IDs

• MDL Number: MFCD02704199
• PubChem SID: 162102979
• PubChem CID: 2317696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5065994
• LogD (pH = 7.4): 3.5084293
• Log P: 3.5084527
• Molar Refractivity: 88.1425 cm^3
• Polarizability: 31.416199 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Partition Coefficient: 3.315
• Hydrophobicity(logP): 3.972

Product Information

• Purity: 95%; 95+%