Ethyl N~2~,N~6~-bis(oxomethylidene)-L-lysinate
Basic information
- CAS
45172-15-4- Standard SMILES
CCOC(=O)[C@H](CCCCN=C=O)N=C=O- InChIKey
IGWTZHMYJZZIGC-VIFPVBQESA-N- Molecular formula
- C10H14N2O4
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.09535693
Names & identifiers
- Preferred name
- Ethyl N~2~,N~6~-bis(oxomethylidene)-L-lysinate
- IUPAC
- ethyl (2S)-2,6-diisocyanatohexanoate
- English name
- L-Lysine Diisocyanate
- Molecular formula
- C10H14N2O4
- Molecular weight
- 226.23
Names & synonyms
DTXSID70849660Ethyl N~2~,N~6~-bis(oxomethylidene)-L-lysinateRefChem:1085079DTXCID0080040145172-15-4(S)-Ethyl 2,6-diisocyanatohexanoatel-lysine diisocyanateethyl (2S)-2,6-diisocyanatohexanoateMFCD08276480L-Lysine diisocyanate ethyl esterEthyl (S)-2,6-diisocyanatohexanoateL-lysine ethyl ester diisocyanate
Show more names
LDIlysine diisocyanateDiisocyanate Ethyl Caproate2,6-DiisocyanatoEthylCaproateEthylEsterL-LysineDiisocyanateL-Lysine Diisocyanate USP/EP/BPL-Lysineethylesterdiisocyanate,97%
2,6-Diisocyanato ethyl caproate(2S)-2,6-Diisocyanatohexanoic acid ethyl esterSCHEMBL23794918IGWTZHMYJZZIGC-VIFPVBQESA-NAKOS024438219FL29270BS-52808SY113725
Database identifiers
- CAS
45172-15-4- PubChem CID
- 71440643
- DTXSID
DTXSID70849660- EC Number
- 630-601-9
- Nikkaji
- J2.781.320H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Boiling point
- 305 · 305.0±37.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- refractive index
- 1.4572 · 1.4572
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Viscous Liquid
- color
- Yellow to brown
- optical activity
- -20.945 ° · -20.9450°(C=1g/100mL, Dioxane, 20°C, 589nm)
- Water Solubility
- Sparingly soluble in water (0.19 g/L).
- Sensitive
- Moisture Sensitive
- InChI
- InChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1
- InChIKey
- IGWTZHMYJZZIGC-VIFPVBQESA-N
- SMILES
- C(OCC)(=O)[C@@H](N=C=O)CCCCN=C=O
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- UN2206
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_class
- 6.1
- Hazard statements
- H315-H317-H319-H331-H334-H335
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P261-P280a-P284-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is an important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.
Suppliers
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Related reactions
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Compound notes
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