methyl 2,6-diisocyanatohexanoate

• ChemBase ID: 173564
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: C(=O)(C(CCCCN=C=O)N=C=O)OC
• Canonical SMILES: O=C=NCCCCC(C(=O)OC)N=C=O
• InChI: InChI=1S/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3
• InChIKey: AYLRODJJLADBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-diisocyanatohexanoate
• IUPAC Traditional name: methyl 2,6-diisocyanatohexanoate
• Synonyms: 2,6-Diisocyanatohexanoic Acid; L-Lysine Methyl Ester Diisocyanate; LDI; Lysine Diisocyanate Methyl Ester; Methyl α,ε-Diisocyanatocapronate; Methyl 2,6-Diisocyanatocaproate

Database IDs

• CAS Number: 4460-02-0
• PubChem SID: 164229474
• PubChem CID: 107287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60096073
• LogD (pH = 7.4): 0.60096073
• Log P: 0.60096073
• Molar Refractivity: 49.4174 cm^3
• Polarizability: 19.236116 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M302280

A biocompatible component useful for forming compounds for use as medical/surgical synthetic adhesives and sealants.

REFERENCES

• Hertzberg, R., et al.: J. Med. Chem., 32, 715 (1989)
• Jaxel, C., et al.: Cancer Res., 49, 1465 (1989)
• Mi, Z., et al.: Biochemistry, 33, 12540 (1989)
• Hatefi, A., et al.: J. Pharm. Sci., 93, 1195 (1989)