[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
Basic information
- CAS
624733-88-6- Standard SMILES
CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1- InChIKey
MTMDXAIUENDNDL-RJSMDTJLSA-O- Molecular formula
- C24H35F3N3O3+
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 470.26305147
Names & identifiers
- Preferred name
- [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
- IUPAC
- [(3S,4S)-3-methoxyoxan-4-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]azanium
- English name
- MK-0812
- Molecular formula
- C24H34F3N3O3
- Molecular weight
- 469.54
Names & synonyms
[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azaniumF7NDTXSID9047336NCGC00248371-011,5-Anhydro-2,3-dideoxy-4-O-methyl-3-({(1R,3S)-3-(propan-2-yl)-3-[3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclopentyl}azaniumyl)-D-erythro-pentitol1,5-anhydro-2,3-dideoxy-4-O-methyl-3-{[(1R,3S)-3-(propan-2-yl)-3-{[3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]carbonyl}cyclopentyl]ammonio}-D-erythro-pentitolCS-206MK-0812MK0812(BASE)MK0812,MK-08121,5-anhydro-2,3-dideoxy-3-(((1r,3s)-3-((7,8-dihydro-3-(trifl...1,5-Anhydro-2,3-dideoxy-3-[[(1R,3S)-3-[[7,8-dihydro-3-(trifluoromethyl)-1,6-naphthyridin-6(5H)-yl]carbonyl]-3-(1-methylethyl)cyclopentyl]am
Show more names
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone1,5-Anhydro-2,3-dideoxy-3-[[(1R,3S)-3-[[7,8-dihydro-3-(trifluoromethyl)-1,6-naphthyridin-6(5H)-yl]carbonyl]-3-(1-methylethyl)cyclopentyl]amino]-4-O-methyl-D-erythro-pentitol
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 1
- Complexity
- 692
Physicochemical properties
- Boiling point
- 562 · 562.0±50.0 °C(Predicted)
- Density
- 1.24 · 1.24
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Powder
- pka
- 8.51 · 8.51±0.40(Predicted)
- color
- White to off-white
- FDA UNII
- 3 LKY4ZL5O · P3LKY4ZL5O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
UsesMK-0812 is a potent C-C chemokine receptor type 2 (CCR2) antagonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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