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

• ChemBase ID: 230887
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: c1(c2nc3c([nH]2)cccc3)c(sc2c1CCCC2)N
• Canonical SMILES: Nc1sc2c(c1c1nc3c([nH]1)cccc3)CCCC2
• InChI: InChI=1S/C15H15N3S/c16-14-13(9-5-1-4-8-12(9)19-14)15-17-10-6-2-3-7-11(10)18-15/h2-3,6-7H,1,4-5,8,16H2,(H,17,18)
• InChIKey: GEDRCOPDWFLKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143361-89-1
• MDL Number: MFCD00649220
• PubChem SID: 164286797
• PubChem CID: 2302321

CALCULATED PROPERTIES

• Acid pKa: 11.216319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8973389
• LogD (pH = 7.4): 3.985167
• Log P: 3.9864798
• Molar Refractivity: 88.4565 cm^3
• Polarizability: 31.196873 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.967

Product Information

• Purity: 95%