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

• ChemBase ID: 276238
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C1(=O)c2c(ccc(c2)N)CCN1.Cl
• Canonical SMILES: Nc1ccc2c(c1)C(=O)NCC2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-7-2-1-6-3-4-11-9(12)8(6)5-7;/h1-2,5H,3-4,10H2,(H,11,12);1H
• InChIKey: IMMVVYYLKFAGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydroisoquinolin-1-one hydrochloride
• IUPAC Traditional name: 7-amino-3,4-dihydro-2H-isoquinolin-1-one hydrochloride
• Synonyms: 7-amino-1,2,3,4-tetrahydroisoquinolin-1-one hydrochloride

Database IDs

• MDL Number: MFCD19382093
• PubChem SID: 164332148
• PubChem CID: 54594074

CALCULATED PROPERTIES

• Molar Refractivity: 48.0431 cm^3
• Polarizability: 17.253016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.90731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25654307
• LogD (pH = 7.4): 0.2584997
• Log P: 0.25852472

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%