2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 35164
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: N1(S(=O)(=O)C)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)C
• InChI: InChI=1S/C11H13NO4S/c1-17(15,16)12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
• InChIKey: IMIKNCFPHJZMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-methanesulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(Methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03021424
• PubChem SID: 160998471
• PubChem CID: 3770655

CALCULATED PROPERTIES

• Acid pKa: 3.3970776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7239646
• LogD (pH = 7.4): -3.0372486
• Log P: 0.36640385
• Molar Refractivity: 61.6124 cm^3
• Polarizability: 24.703552 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.029

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%