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

• ChemBase ID: 118450
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)c2c(ccc(c2)N)CCN1
• Canonical SMILES: Nc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12)
• InChIKey: VNUQVKZHEBCTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-amino-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-amino-3,4-dihydroisoquinolin-1(2H)-one; 7-amino-3,4-dihydro-1(2H)-isoquinolinone; 7-AMINO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE; 7-amino-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• CAS Number: 66491-03-0
• MDL Number: MFCD08437645
• PubChem SID: 162098593
• PubChem CID: 13152844

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Partition Coefficient: 0.476
• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%; 95+%; 98%