2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase ID: 114868
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)C
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)C
• InChI: InChI=1S/C12H15NO4S/c1-18(16,17)13-7-6-9-4-2-3-5-10(9)11(13)8-12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)
• InChIKey: RBGADQFAOPPWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (2-methanesulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
• Synonyms: [2-(Methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06660796
• PubChem SID: 162101079
• PubChem CID: 4961910

CALCULATED PROPERTIES

• Acid pKa: 3.9524846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1039232
• LogD (pH = 7.4): -2.734459
• Log P: 0.45122737
• Molar Refractivity: 66.2367 cm^3
• Polarizability: 26.530445 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Partition Coefficient: 0.406
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%; 95+%