1-(quinolin-2-yl)propan-2-yl methanesulfonate hydrochloride

• ChemBase ID: 286374
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S(=O)(=O)(OC(Cc1nc2c(cc1)cccc2)C)C.Cl
• Canonical SMILES: CC(OS(=O)(=O)C)Cc1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C13H15NO3S.ClH/c1-10(17-18(2,15)16)9-12-8-7-11-5-3-4-6-13(11)14-12;/h3-8,10H,9H2,1-2H3;1H
• InChIKey: XWAJCBNFBGTCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-2-yl)propan-2-yl methanesulfonate hydrochloride
• IUPAC Traditional name: 1-(quinolin-2-yl)propan-2-yl methanesulfonate hydrochloride
• Synonyms: 1-(quinolin-2-yl)propan-2-yl methanesulfonate hydrochloride

Database IDs

• MDL Number: MFCD21602796
• PubChem SID: 180671905
• PubChem CID: 73994862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0240848
• LogD (pH = 7.4): 2.0346384
• Log P: 2.0347745
• Molar Refractivity: 68.1437 cm^3
• Polarizability: 29.167967 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%