2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 268840
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1Cc2c(CC1)c(N)ccc2)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)cccc2N
• InChI: InChI=1S/C11H16N2O2S/c1-2-16(14,15)13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3
• InChIKey: BYQPVXVPDNRJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 2-(ethanesulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
• Synonyms: 2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

Database IDs

• MDL Number: MFCD12821605
• PubChem SID: 164324750
• PubChem CID: 50988028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35314366
• LogD (pH = 7.4): 0.35649258
• Log P: 0.35653546
• Molar Refractivity: 65.3553 cm^3
• Polarizability: 25.262009 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%