(2-cyanoacetyl)urea

• ChemBase ID: 82167
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: N(C(=O)N)C(=O)CC#N
• Canonical SMILES: NC(=O)NC(=O)CC#N
• InChI: InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
• InChIKey: QJGRPCPCQQPZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanoacetyl)urea
• IUPAC Traditional name: 2-cyanoacetylurea
• Synonyms: (CYANOACETYL)UREA; N-Carbamoyl-2-cyanoacetamide; 1-(2-Cyanoacetyl)urea; Cyanoacetylurea; N-Carbamoyl-2-cyanoacetamide; 氰乙酰脲

Database IDs

• CAS Number: 1448-98-2
• EC Number: 215-906-3
• MDL Number: MFCD00007947
• Beilstein Number: 1705616
• PubChem SID: 162069286
• PubChem CID: 74055

CALCULATED PROPERTIES

• Acid pKa: 7.258026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4325409
• LogD (pH = 7.4): -1.8011074
• Log P: -1.4250482
• Molar Refractivity: 28.0319 cm^3
• Polarizability: 10.553601 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 215°C dec.

Safety Information

• Storage Warning: Toxic/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212822

MP Biomedicals Rare Chemical collection