3-(quinolin-2-yl)butan-2-yl methanesulfonate hydrochloride

• ChemBase ID: 286636
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: S(=O)(=O)(OC(C(c1nc2c(cc1)cccc2)C)C)C.Cl
• Canonical SMILES: CC(C(c1ccc2c(n1)cccc2)C)OS(=O)(=O)C.Cl
• InChI: InChI=1S/C14H17NO3S.ClH/c1-10(11(2)18-19(3,16)17)13-9-8-12-6-4-5-7-14(12)15-13;/h4-11H,1-3H3;1H
• InChIKey: QOPWQQDUUQTKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-yl)butan-2-yl methanesulfonate hydrochloride
• IUPAC Traditional name: 3-(quinolin-2-yl)butan-2-yl methanesulfonate hydrochloride
• Synonyms: 3-(quinolin-2-yl)butan-2-yl methanesulfonate hydrochloride

Database IDs

• MDL Number: MFCD22056514
• PubChem SID: 180672167
• PubChem CID: 73994907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5689945
• LogD (pH = 7.4): 2.5776494
• Log P: 2.577761
• Molar Refractivity: 72.7182 cm^3
• Polarizability: 31.010305 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%