6-amino-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 65020
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1c(cc2c(c1)c(=O)[nH]cc2)N
• Canonical SMILES: Nc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C9H8N2O/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,10H2,(H,11,12)
• InChIKey: IZATWLMRJBAQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-amino-2H-isoquinolin-1-one
• Synonyms: 6-Aminoisoquinolin-1(2H)-one; 1-Oxoisoquinolin-6-amine; 6-Aminoisoquinolin-1-ol

Database IDs

• CAS Number: 216099-46-6
• MDL Number: MFCD12547311
• PubChem SID: 162030759
• PubChem CID: 51342001

CALCULATED PROPERTIES

• Acid pKa: 12.935717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49331993
• LogD (pH = 7.4): 0.4952776
• Log P: 0.49530378
• Molar Refractivity: 48.1362 cm^3
• Polarizability: 17.082512 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: .97; 97%