(3S)-3-amino-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 247244
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(C(=O)[C@H](Cc2c1cccc2)N)O
• Canonical SMILES: O=C1[C@@H](N)Cc2c(N1O)cccc2
• InChI: InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1
• InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: (3S)-3-amino-1-hydroxy-3,4-dihydroquinolin-2-one
• Synonyms: (3S)-3-amino-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD18633107
• PubChem SID: 164303154
• PubChem CID: 22868923

CALCULATED PROPERTIES

• Acid pKa: 8.504488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8083949
• LogD (pH = 7.4): -0.26619434
• Log P: -0.14632122
• Molar Refractivity: 47.3194 cm^3
• Polarizability: 18.465427 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%