3-amino-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 254192
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1c(=O)c2c(cc1N)cccc2
• Canonical SMILES: Nc1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5H,(H3,10,11,12)
• InChIKey: CVOZBLQWQILGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-amino-2H-isoquinolin-1-one
• Synonyms: 3-aminoisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD01646246
• PubChem SID: 164310102
• PubChem CID: 12227523

CALCULATED PROPERTIES

• Acid pKa: 13.69591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8025012
• LogD (pH = 7.4): 0.8227632
• Log P: 0.8230304
• Molar Refractivity: 56.3718 cm^3
• Polarizability: 17.076986 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.085

Product Information

• Purity: 95%