5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one hydrate dihydrochloride

• ChemBase ID: 271786
• Molecular Formular: C9H16Cl2N2O2
• Molecular Mass: 255.14154
• Monoisotopic Mass: 254.05888312
• SMILES: c12c([nH]c(=O)cc1)CCCC2N.Cl.Cl.O
• Canonical SMILES: NC1CCCc2c1ccc(=O)[nH]2.O.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH.H2O/c10-7-2-1-3-8-6(7)4-5-9(12)11-8;;;/h4-5,7H,1-3,10H2,(H,11,12);2*1H;1H2
• InChIKey: MKSHLPFHCYUPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one hydrate dihydrochloride
• IUPAC Traditional name: 5-amino-5,6,7,8-tetrahydro-1H-quinolin-2-one hydrate dihydrochloride
• Synonyms: 5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one hydrate dihydrochloride

Database IDs

• MDL Number: MFCD18089430
• PubChem SID: 164327696
• PubChem CID: 50989971

CALCULATED PROPERTIES

• Acid pKa: 11.72742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.351829
• LogD (pH = 7.4): -2.352944
• Log P: -0.37203184
• Molar Refractivity: 48.6422 cm^3
• Polarizability: 18.100092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%