3-amino-1,2,3,4-tetrahydroquinolin-2-one hydrochloride

• ChemBase ID: 43472
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N1C(=O)C(Cc2c1cccc2)N.Cl
• Canonical SMILES: O=C1Nc2ccccc2CC1N.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-7-5-6-3-1-2-4-8(6)11-9(7)12;/h1-4,7H,5,10H2,(H,11,12);1H
• InChIKey: OKOGJVZTZMRXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35849-31-1; 40615-17-6
• MDL Number: MFCD09999258
• PubChem SID: 162048235
• PubChem CID: 13499428

CALCULATED PROPERTIES

• Acid pKa: 13.099458
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8061862
• LogD (pH = 7.4): -0.11195557
• Log P: 0.53867114
• Molar Refractivity: 47.3356 cm^3
• Polarizability: 17.842022 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 317 (dec) °C; 314-317°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%