2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)ethan-1-amine

• ChemBase ID: 115740
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H16N2O2S/c12-6-8-16(14,15)13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9,12H2
• InChIKey: KDOMGCMUOCEIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)ethanamine
• Synonyms: [2-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)ethyl]amine

Database IDs

• MDL Number: MFCD09041346
• PubChem SID: 162100939
• PubChem CID: 22692379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.657201
• LogD (pH = 7.4): -1.0506513
• Log P: 0.031669647
• Molar Refractivity: 63.8561 cm^3
• Polarizability: 25.64097 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.224

Product Information

• Purity: 95+%