2-[(2-cyanoethyl)amino]acetic acid

• ChemBase ID: 165092
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: C(CNCC(=O)O)C#N
• Canonical SMILES: N#CCCNCC(=O)O
• InChI: InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)
• InChIKey: KZUBZCHAWPDYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyanoethyl)amino]acetic acid
• IUPAC Traditional name: glycine, N-(2-cyanoethyl)-
• Synonyms: 2-Cyanoethylamino Acetic Acid; NSC 11804; NSC 133475; N-(2-Cyanoethyl)glycine; N-(2-Cyanoethyl)glycine; N-(2-氰乙基)甘氨酸

Database IDs

• CAS Number: 3088-42-4
• EC Number: 221-418-1
• MDL Number: MFCD00066903
• Beilstein Number: 1756230
• PubChem SID: 162259225
• PubChem CID: 76526

CALCULATED PROPERTIES

• Acid pKa: 0.017269695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4143326
• LogD (pH = 7.4): -3.499302
• Log P: -3.4131837
• Molar Refractivity: 30.5413 cm^3
• Polarizability: 11.906325 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Water
• Apperance: White Solid
• Melting Point: 196-198°C; ca 195°C dec.

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%