(2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid

• ChemBase ID: 41338
• Molecular Formular: C11H9ClF3N3O4
• Molecular Mass: 339.6550696
• Monoisotopic Mass: 339.02336812
• SMILES: c1(cc(c(nc1)N/N=C(\C(=O)O)/CCC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CC/C(=N/Nc1ncc(cc1Cl)C(F)(F)F)/C(=O)O
• InChI: InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-16-9(6)18-17-7(10(21)22)1-2-8(19)20/h3-4H,1-2H2,(H,16,18)(H,19,20)(H,21,22)/b17-7-
• InChIKey: CWMOLBNXRMPNTF-IDUWFGFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid; 2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid
• IUPAC Traditional name: (2Z)-2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid; 2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin-1-ylidene}pentanedioic acid
• Synonyms: 2-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazono}pentanedioic acid; 2-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-hydrazono}pentanedioic acid; 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylhydrazono]pentanedioic acid 97%

Database IDs

• CAS Number: 338422-72-3
• MDL Number: MFCD00173606; MFCD04038244
• PubChem SID: 162046101
• PubChem CID: 6858523

CALCULATED PROPERTIES

• Acid pKa: 2.9489424
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.505803
• LogD (pH = 7.4): -3.831477
• Log P: 2.7318823
• Molar Refractivity: 69.5558 cm^3
• Polarizability: 25.17807 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

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

Product Information

• Purity: >95%