methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate

• ChemBase ID: 54875
• Molecular Formular: C14H10ClFN2O2
• Molecular Mass: 292.6928032
• Monoisotopic Mass: 292.04148347
• SMILES: c1(c(nccc1)Cl)/C=N/c1c(cc(C(=O)OC)cc1)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)/N=C/c1cccnc1Cl
• InChI: InChI=1S/C14H10ClFN2O2/c1-20-14(19)9-4-5-12(11(16)7-9)18-8-10-3-2-6-17-13(10)15/h2-8H,1H3/b18-8+
• InChIKey: DSMBOIXJZDVGKD-QGMBQPNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate
• Synonyms: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate; Methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]-amino]-3-fluorobenzoate

Database IDs

• MDL Number: MFCD18904318
• PubChem SID: 162059638
• PubChem CID: 56773413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6002285
• LogD (pH = 7.4): 3.600235
• Log P: 3.600235
• Molar Refractivity: 77.3385 cm^3
• Polarizability: 27.66172 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%