5-amino-2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

• ChemBase ID: 277044
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1Cc2c(c(c(C(=O)O)cc2)N)CC1)C
• Canonical SMILES: OC(=O)c1ccc2c(c1N)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C11H14N2O4S/c1-18(16,17)13-5-4-8-7(6-13)2-3-9(10(8)12)11(14)15/h2-3H,4-6,12H2,1H3,(H,14,15)
• InChIKey: XCNILEWTJOBRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
• IUPAC Traditional name: 5-amino-2-methanesulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• Synonyms: 5-amino-2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD18010368
• PubChem SID: 164332954
• PubChem CID: 54594466

CALCULATED PROPERTIES

• Acid pKa: 4.708371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.723662
• LogD (pH = 7.4): -2.4984477
• Log P: 0.15512119
• Molar Refractivity: 67.7391 cm^3
• Polarizability: 25.841639 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%