methyl 4-isocyanatobutanoate

• ChemBase ID: 246873
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=NCCCC(=O)OC)=O
• Canonical SMILES: O=C=NCCCC(=O)OC
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)3-2-4-7-5-8/h2-4H2,1H3
• InChIKey: RFJYIMHSDXFLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isocyanatobutanoate
• IUPAC Traditional name: methyl 4-isocyanatobutanoate
• Synonyms: methyl 4-isocyanatobutanoate

Database IDs

• MDL Number: MFCD03411283
• PubChem SID: 164302783
• PubChem CID: 2759393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.106931776
• LogD (pH = 7.4): 0.106931776
• Log P: 0.106931776
• Molar Refractivity: 33.6463 cm^3
• Polarizability: 13.150592 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%