ethyl 2-{[cyano(phenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 54030
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1cccc(c1)C(NCC(=O)OCC)C#N.Cl
• Canonical SMILES: CCOC(=O)CNC(c1ccccc1)C#N.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-2-16-12(15)9-14-11(8-13)10-6-4-3-5-7-10;/h3-7,11,14H,2,9H2,1H3;1H
• InChIKey: CVLHUTGOHZXALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[cyano(phenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: ethyl 2-{[cyano(phenyl)methyl]amino}acetate hydrochloride
• Synonyms: [(Cyano-phenyl-methyl)-amino]-acetic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD11052443
• PubChem SID: 162058793
• PubChem CID: 50998899

CALCULATED PROPERTIES

• Acid pKa: 15.864449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2601309
• LogD (pH = 7.4): 1.260168
• Log P: 1.2601684
• Molar Refractivity: 59.7175 cm^3
• Polarizability: 23.505966 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%