3-(dimethylamino)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 256706
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: [nH]1c(cc2c(c1=O)cccc2)N(C)C
• Canonical SMILES: CN(c1cc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C11H12N2O/c1-13(2)10-7-8-5-3-4-6-9(8)11(14)12-10/h3-7H,1-2H3,(H,12,14)
• InChIKey: XMXNFXJQGSVAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099446
• PubChem SID: 164312616
• PubChem CID: 12227524

CALCULATED PROPERTIES

• Acid pKa: 13.503706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5325029
• LogD (pH = 7.4): 1.6371309
• Log P: 1.6386588
• Molar Refractivity: 66.4411 cm^3
• Polarizability: 20.759209 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%