2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118425
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)N
• InChI: InChI=1S/C12H18N2O2S/c1-2-7-17(15,16)14-6-5-10-3-4-12(13)8-11(10)9-14/h3-4,8H,2,5-7,9,13H2,1H3
• InChIKey: GJIRDKCYVZWFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10016712
• PubChem SID: 162090243
• PubChem CID: 28707251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86391723
• LogD (pH = 7.4): 0.8788639
• Log P: 0.8790578
• Molar Refractivity: 69.8793 cm^3
• Polarizability: 27.098986 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.012

Product Information

• Purity: 95+%