5-(prop-2-en-1-yloxy)-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 118577
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1(=O)c2c(c(OCC=C)ccc2)CCN1
• Canonical SMILES: C=CCOc1cccc2c1CCNC2=O
• InChI: InChI=1S/C12H13NO2/c1-2-8-15-11-5-3-4-10-9(11)6-7-13-12(10)14/h2-5H,1,6-8H2,(H,13,14)
• InChIKey: RVOVWSHGFGIHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-2-en-1-yloxy)-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-(prop-2-en-1-yloxy)-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-(allyloxy)-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD11990773
• PubChem SID: 162102800
• PubChem CID: 33680324

CALCULATED PROPERTIES

• Acid pKa: 14.36309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6610291
• LogD (pH = 7.4): 1.6610292
• Log P: 1.6610292
• Molar Refractivity: 58.9686 cm^3
• Polarizability: 22.068464 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.727

Product Information

• Purity: 95+%