N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinolin-8-amine

• ChemBase ID: 247748
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: c1(nccs1)NC1c2ncccc2CCC1
• Canonical SMILES: c1ccc2c(n1)C(CCC2)Nc1nccs1
• InChI: InChI=1S/C12H13N3S/c1-3-9-4-2-6-13-11(9)10(5-1)15-12-14-7-8-16-12/h2,4,6-8,10H,1,3,5H2,(H,14,15)
• InChIKey: CZPFYBLINQQIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinolin-8-amine
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinolin-8-amine
• Synonyms: N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinolin-8-amine

Database IDs

• MDL Number: MFCD21790691
• PubChem SID: 164303658
• PubChem CID: 71683227

CALCULATED PROPERTIES

• Acid pKa: 13.705641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.50524
• LogD (pH = 7.4): 2.5181546
• Log P: 2.5183215
• Molar Refractivity: 65.1239 cm^3
• Polarizability: 24.488293 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%