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

• ChemBase ID: 264146
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1c2c(cc(OCC(O)CN)cc2)CCC1=O
• Canonical SMILES: NCC(COc1ccc2c(c1)CCC(=O)N2)O
• InChI: InChI=1S/C12H16N2O3/c13-6-9(15)7-17-10-2-3-11-8(5-10)1-4-12(16)14-11/h2-3,5,9,15H,1,4,6-7,13H2,(H,14,16)
• InChIKey: NGABWPAJCPYMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742639
• PubChem SID: 164320056
• PubChem CID: 16795817

CALCULATED PROPERTIES

• Acid pKa: 13.923658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.035832
• LogD (pH = 7.4): -1.9612414
• Log P: -0.06837116
• Molar Refractivity: 64.5614 cm^3
• Polarizability: 24.680029 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.253

Product Information

• Purity: 95%