1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 67282
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1(=O)NCCc2ccccc12
• Canonical SMILES: O=C1NCCc2c1cccc2
• InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3,4-dihydro-1(2H)-isoquinolinone; 1,2,3,4-tetrahydroisoquinolin-1-one; 3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE; 3,4-Dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 1196-38-9
• MDL Number: MFCD00853963
• PubChem SID: 162033018
• PubChem CID: 150896

CALCULATED PROPERTIES

• Acid pKa: 14.765182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0874505
• LogD (pH = 7.4): 1.0874506
• Log P: 1.0874506
• Molar Refractivity: 43.3427 cm^3
• Polarizability: 16.108347 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%