1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one

• ChemBase ID: 795986
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C(=O)(CC)c1cc2c(cc1)CCNC2
• Canonical SMILES: CCC(=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C12H15NO/c1-2-12(14)10-4-3-9-5-6-13-8-11(9)7-10/h3-4,7,13H,2,5-6,8H2,1H3
• InChIKey: SUPJEGQXWGRWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
• Synonyms: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one

CALCULATED PROPERTIES

• Acid pKa: 16.759476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2271614
• LogD (pH = 7.4): 0.21351208
• Log P: 1.8296665
• Molar Refractivity: 57.6453 cm^3
• Polarizability: 22.154469 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%