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

• ChemBase ID: 246110
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)N(CCc2c1cccc2)N
• Canonical SMILES: NN1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C9H10N2O/c10-11-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6,10H2
• InChIKey: GSQUVIBWTKWASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 2-amino-3,4-dihydroisoquinolin-1-one
• Synonyms: 2-amino-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD13179335
• PubChem SID: 164302020
• PubChem CID: 190991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78795654
• LogD (pH = 7.4): 0.7909369
• Log P: 0.790975
• Molar Refractivity: 47.8268 cm^3
• Polarizability: 17.534866 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%