3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 113174
• Molecular Formular: C15H14N2S2
• Molecular Mass: 286.41506
• Monoisotopic Mass: 286.05984046
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCCC2)N
• Canonical SMILES: Nc1sc2c(c1c1nc3c(s1)cccc3)CCCC2
• InChI: InChI=1S/C15H14N2S2/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15/h2,4,6,8H,1,3,5,7,16H2
• InChIKey: JFFSOOBVRATNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine

Database IDs

• CAS Number: 143361-87-9
• MDL Number: MFCD02360332
• PubChem SID: 162097796
• PubChem CID: 2325215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8403635
• LogD (pH = 7.4): 4.8404465
• Log P: 4.8404474
• Molar Refractivity: 90.6167 cm^3
• Polarizability: 32.1757 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 3.533
• Hydrophobicity(logP): 4.472

Product Information

• Purity: 95%; 95+%