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

• ChemBase ID: 238458
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)c2c(CCN1C)ccc(c2)N
• Canonical SMILES: CN1CCc2c(C1=O)cc(cc2)N
• InChI: InChI=1S/C10H12N2O/c1-12-5-4-7-2-3-8(11)6-9(7)10(12)13/h2-3,6H,4-5,11H2,1H3
• InChIKey: LRIVVMZEHDTDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-amino-2-methyl-3,4-dihydroisoquinolin-1-one
• Synonyms: 7-amino-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD19347475
• PubChem SID: 164294368
• PubChem CID: 23071582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48012525
• LogD (pH = 7.4): 0.4821746
• Log P: 0.4822008
• Molar Refractivity: 52.9398 cm^3
• Polarizability: 19.09208 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%