2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118424
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)cc(cc2)N
• InChI: InChI=1S/C11H16N2O2S/c1-2-16(14,15)13-6-5-9-3-4-11(12)7-10(9)8-13/h3-4,7H,2,5-6,8,12H2,1H3
• InChIKey: UZAIQRJZIIRLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-(ethanesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016711
• PubChem SID: 162102572
• PubChem CID: 28707250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3421591
• LogD (pH = 7.4): 0.35635144
• Log P: 0.35653546
• Molar Refractivity: 65.3553 cm^3
• Polarizability: 25.261837 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.57

Product Information

• Purity: 95+%