6-(2-amino-1,3-thiazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 244683
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: n1c(csc1N)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)c1csc(n1)N
• InChI: InChI=1S/C12H11N3OS/c13-12-15-10(6-17-12)8-1-3-9-7(5-8)2-4-11(16)14-9/h1,3,5-6H,2,4H2,(H2,13,15)(H,14,16)
• InChIKey: FXDMXJQMOVVRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-1,3-thiazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD00828995
• PubChem SID: 164300593
• PubChem CID: 725400

CALCULATED PROPERTIES

• Acid pKa: 13.576239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0482929
• LogD (pH = 7.4): 2.063612
• Log P: 2.0638113
• Molar Refractivity: 68.3322 cm^3
• Polarizability: 26.164783 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%