methyl 2-{[4-(aminomethyl)phenyl]methanesulfonyl}acetate hydrochloride

• ChemBase ID: 238110
• Molecular Formular: C11H16ClNO4S
• Molecular Mass: 293.76704
• Monoisotopic Mass: 293.04885668
• SMILES: S(=O)(=O)(CC(=O)OC)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)CC(=O)OC.Cl
• InChI: InChI=1S/C11H15NO4S.ClH/c1-16-11(13)8-17(14,15)7-10-4-2-9(6-12)3-5-10;/h2-5H,6-8,12H2,1H3;1H
• InChIKey: VZMIQXCAWNCVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(aminomethyl)phenyl]methanesulfonyl}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[4-(aminomethyl)phenyl]methanesulfonyl}acetate hydrochloride
• Synonyms: methyl 2-({[4-(aminomethyl)phenyl]methane}sulfonyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22375342
• PubChem SID: 164294020
• PubChem CID: 71756094

CALCULATED PROPERTIES

• Acid pKa: 12.780222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.911728
• LogD (pH = 7.4): -1.664551
• Log P: -0.21809596
• Molar Refractivity: 64.1407 cm^3
• Polarizability: 26.030138 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.417

Product Information

• Purity: 95%