cyanomethyl 2-(phenylformamido)acetate

• ChemBase ID: 232600
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C(=O)(NCC(=O)OCC#N)c1ccccc1
• Canonical SMILES: N#CCOC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c12-6-7-16-10(14)8-13-11(15)9-4-2-1-3-5-9/h1-5H,7-8H2,(H,13,15)
• InChIKey: VCFUBYJGDOKKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethyl 2-(phenylformamido)acetate
• IUPAC Traditional name: cyanomethyl 2-(phenylformamido)acetate
• Synonyms: cyanomethyl (benzoylamino)acetate

Database IDs

• CAS Number: 4816-94-8
• MDL Number: MFCD03949190
• PubChem SID: 164288510
• PubChem CID: 2341321

CALCULATED PROPERTIES

• Acid pKa: 14.9343195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20737167
• LogD (pH = 7.4): 0.2073717
• Log P: 0.20737171
• Molar Refractivity: 55.9507 cm^3
• Polarizability: 21.193417 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%