1,2-dihydroisoquinolin-1-one

• ChemBase ID: 65903
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1ccc2c(c1)c(=O)[nH]cc2
• Canonical SMILES: O=c1[nH]ccc2c1cccc2
• InChI: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
• InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 1(2H)-isoquinolinone; isocarbostyril
• Synonyms: Isoquinolin-1(2H)-one; 1(2H)-Isoquinolinone; Isocarbostyril; 1(2H)-Isoquinolone; 1-Isoquinolinol; 1-Oxo-1,2-dihydroisoquinoline; 2(1H)-Isoquinolinone; 2H-Isoquinolin-1-one; NSC 27273; 1-Hydroxyisoquinoline

Database IDs

• CAS Number: 491-30-5
• MDL Number: MFCD00006899; MFCD00489132
• PubChem SID: 162031642
• PubChem CID: 10284

CALCULATED PROPERTIES

• Acid pKa: 12.779232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3242297
• LogD (pH = 7.4): 1.3242282
• Log P: 1.3242297
• Molar Refractivity: 43.4358 cm^3
• Polarizability: 15.94213 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 208-211°C; 212-215°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%