L-Lysine diisocyanate

C₁₀H₁₄N₂O₄CAS 45172-15-4226.23 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₁₀H₁₄N₂O₄
Molar mass: 226.23 g/mol
Exact mass: 226.0954 Da
logP: 0.76Crippen estimate
Polar surface area: 85.2 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

45172-15-4

SMILES

CCOC(=O)[C@H](CCCCN=C=O)N=C=O

InChIKey

IGWTZHMYJZZIGC-VIFPVBQESA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with L-Lysine diisocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Isocyanatoethyl 2,6-diisocyanatocaproate69878-18-877 % similar Ethyl 3-isocyanatopropanoate5100-34-548 % similar 1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-746 % similar Ethyl cyclohexanecarboxylate3289-28-945 % similar Ethyl isocyanatoacetate2949-22-643 % similar Ethyl cyclobutanecarboxylate14924-53-943 % similar L-Pyroglutamic acid ethyl ester7149-65-741 % similar Pentyl isocyanate3954-13-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester124750-59-0 N,N-Dimethyl-p-phenylenediamine oxalate24631-29-6 Carbidopa28860-95-9 3,4,5-Trimethoxybenzohydrazide3291-03-0 2',3'-Dideoxythymidine3416-05-5 N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1)62778-12-5

Elsewhere

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