(2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 42333
• Molecular Formular: C12H11ClF3N3O3
• Molecular Mass: 337.6822496
• Monoisotopic Mass: 337.04410357
• SMILES: c1(cc(c(nc1)NCCNC(=O)/C=C/C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)O)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3O3/c13-8-5-7(12(14,15)16)6-19-11(8)18-4-3-17-9(20)1-2-10(21)22/h1-2,5-6H,3-4H2,(H,17,20)(H,18,19)(H,21,22)/b2-1+
• InChIKey: MHUPELJVPONAMK-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid; 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid; 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-[(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)amino]-4-oxo-2-butenoic acid; 4-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)amino]-4-oxo-2-butenoic acid; Maleic acid mono-2-[3-chloro-5-(trifluoromethyl)pyrid-2-ylamino]ethylamide; 4-{2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethylamino}-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00202686
• PubChem SID: 162047096
• PubChem CID: 5708411

CALCULATED PROPERTIES

• Polarizability: 26.523186 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.1606526
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66372204
• LogD (pH = 7.4): -1.9133527
• Log P: 0.5723317
• Molar Refractivity: 74.5438 cm^3

PROPERTIES

Physical Property

• Melting Point: 166 - 167 °C; 166-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%