methyl 2-[(cyanomethyl)amino]acetate

• ChemBase ID: 277299
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N#CCNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC#N
• InChI: InChI=1S/C5H8N2O2/c1-9-5(8)4-7-3-2-6/h7H,3-4H2,1H3
• InChIKey: OJYJSOKMXFZINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyanomethyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(cyanomethyl)amino]acetate
• Synonyms: methyl 2-[(cyanomethyl)amino]acetate

Database IDs

• MDL Number: MFCD11150527
• PubChem SID: 164333209
• PubChem CID: 28567047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0331973
• LogD (pH = 7.4): -1.0330706
• Log P: -1.0330689
• Molar Refractivity: 30.611 cm^3
• Polarizability: 12.141806 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.93

Product Information

• Purity: 95%