2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1λ6-thiolan-3-yl)amino)acetic acid

• ChemBase ID: 243044
• Molecular Formular: C11H15F2N3O4S
• Molecular Mass: 323.3163064
• Monoisotopic Mass: 323.07513342
• SMILES: n1(c(ncc1)CN(C1CS(=O)(=O)CC1)CC(=O)O)C(F)F
• Canonical SMILES: OC(=O)CN(C1CCS(=O)(=O)C1)Cc1nccn1C(F)F
• InChI: InChI=1S/C11H15F2N3O4S/c12-11(13)16-3-2-14-9(16)5-15(6-10(17)18)8-1-4-21(19,20)7-8/h2-3,8,11H,1,4-7H2,(H,17,18)
• InChIKey: IZZBDEXCGNQQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1λ^6-thiolan-3-yl)amino)acetic acid
• IUPAC Traditional name: ({[1-(difluoromethyl)imidazol-2-yl]methyl}(1,1-dioxo-1λ^6-thiolan-3-yl)amino)acetic acid
• Synonyms: 2-({[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino)acetic acid

Database IDs

• MDL Number: MFCD22578578
• PubChem SID: 164298954
• PubChem CID: 60839390

CALCULATED PROPERTIES

• Acid pKa: 3.7895079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.187618
• LogD (pH = 7.4): -3.658313
• Log P: -2.0102413
• Molar Refractivity: 68.4237 cm^3
• Polarizability: 27.17652 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.172

Product Information

• Purity: 95%