methyl 3-amino-1-cyano-4-fluoro-1-phenyl-1H-indene-2-carboxylate

• ChemBase ID: 42040
• Molecular Formular: C18H13FN2O2
• Molecular Mass: 308.3064232
• Monoisotopic Mass: 308.09610589
• SMILES: C1(=C(c2c(C1(c1ccccc1)C#N)cccc2F)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)c2c(C1(C#N)c1ccccc1)cccc2F
• InChI: InChI=1S/C18H13FN2O2/c1-23-17(22)15-16(21)14-12(8-5-9-13(14)19)18(15,10-20)11-6-3-2-4-7-11/h2-9H,21H2,1H3
• InChIKey: UBPUFJUMTJUBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-1-cyano-4-fluoro-1-phenyl-1H-indene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-1-cyano-4-fluoro-1-phenylindene-2-carboxylate
• Synonyms: Methyl 3-amino-1-cyano-4-fluoro-1-phenyl-1H-indene-2-carboxylate; Methyl 3-amino-1-cyano-4-fluoro-1-phenyl-1H-indene-2-carboxylate 97%

Database IDs

• MDL Number: MFCD00232259
• PubChem SID: 162046803
• PubChem CID: 2775317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2384515
• LogD (pH = 7.4): 2.2384765
• Log P: 2.2384768
• Molar Refractivity: 94.8999 cm^3
• Polarizability: 31.47121 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

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

Product Information

• Purity: >95%