3-(4-Cyanophenyl)-2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)propanoate

Base Information

• Chemical Name: 3-(4-Cyanophenyl)-2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)propanoate
• CAS No.: 205526-34-7
• Molecular Formula: C₂₅H₂₀N₂O₄
• Molecular Weight: 412.445
• Hs Code.: 29223900
• DSSTox Substance ID: DTXSID20942736
• Wikidata: Q72478224
• Mol file: 205526-34-7.mol

Synonyms:DTXSID20942736;A814687;3-(4-Cyanophenyl)-2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)propanoate;(2R)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;N-Fmoc-4-cyano-D-phenylalanine

Chemical Property of 3-(4-Cyanophenyl)-2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)propanoate

Chemical Property:

• Appearance/Colour: off-white to slightly yellow powder
• Vapor Pressure: 2.38E-19mmHg at 25°C
• Melting Point: 188.1 °C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 678.7 °C at 760 mmHg
• PKA: 3.62±0.10(Predicted)
• Flash Point: 364.3 °C
• PSA: 99.42000
• Density: 1.35 g/cm³
• LogP: 4.48358
• Storage Temp.: 2-8°C
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 411.13448209
• Heavy Atom Count: 31
• Complexity: 665

Purity/Quality:

98%,99%, ^*data from raw suppliers

Fmoc-d-4-cyanophenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)C#N)C(=O)[O-]
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)C#N)C(=O)[O-]