2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride

• ChemBase ID: 250343
• Molecular Formular: C7H14ClNO4S
• Molecular Mass: 243.70836
• Monoisotopic Mass: 243.03320661
• SMILES: S1(=O)(=O)CC(N(CC(=O)O)C)CC1.Cl
• Canonical SMILES: OC(=O)CN(C1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C7H13NO4S.ClH/c1-8(4-7(9)10)6-2-3-13(11,12)5-6;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: DMGUNPNZWWFMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride
• Synonyms: [(1,1-dioxidotetrahydrothien-3-yl)(methyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD00456690
• PubChem SID: 164306253
• PubChem CID: 16255385

CALCULATED PROPERTIES

• Acid pKa: 0.9983723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2505813
• LogD (pH = 7.4): -4.4737344
• Log P: -4.2468324
• Molar Refractivity: 46.6237 cm^3
• Polarizability: 19.248074 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -3.035

Product Information

• Purity: 95%
• Salt Data: HCl