methyl 2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

• ChemBase ID: 276143
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1C(CC(=O)OC)c2c(CC1)cccc2)C
• Canonical SMILES: COC(=O)CC1c2ccccc2CCN1S(=O)(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-18-13(15)9-12-11-6-4-3-5-10(11)7-8-14(12)19(2,16)17/h3-6,12H,7-9H2,1-2H3
• InChIKey: IRJGJCXKMPOJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-methanesulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• Synonyms: methyl 2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

Database IDs

• MDL Number: MFCD19382052
• PubChem SID: 164332053
• PubChem CID: 54594024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5971214
• LogD (pH = 7.4): 0.5971214
• Log P: 0.5971214
• Molar Refractivity: 71.0058 cm^3
• Polarizability: 28.60387 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%