butyl 2-isocyanatoacetate

• ChemBase ID: 35938
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=NCC(=O)OCCCC)=O
• Canonical SMILES: CCCCOC(=O)CN=C=O
• InChI: InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
• InChIKey: RMZSOGJUEUFCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-isocyanatoacetate
• IUPAC Traditional name: butyl 2-isocyanatoacetate
• Synonyms: Butyl N-(oxomethylene)glycinate

Database IDs

• CAS Number: 17046-22-9
• MDL Number: MFCD00041743
• PubChem SID: 160999245
• PubChem CID: 86921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90515685
• LogD (pH = 7.4): 0.90515685
• Log P: 0.90515685
• Molar Refractivity: 38.0655 cm^3
• Polarizability: 14.967497 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false