| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 11 | Yes |
Popular Name: Chlorzoxazone Chlorzoxazone
2(3H)-Benzoxazolone, 5-chloro-
5-chloro-1,3-benzoxazol-2(3H)-one
5-Chloro-2(3H)-benzoxazolone, 99%
5-chloro-3H-1,3-benzoxazol-2-one
5-Chlorobenzoksazolinon-2 [Polish]
5-Chlorobenzoksazolon-2 [Polish]
95-25-0; Chlorzoxazone; Prestwick_62
CPD000058269; Chlorzoxazone; SAM002554888
InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.29 | -0.12 | -42.6 | 0 | 3 | -1 | 49 | 168.559 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.83 | 2.51 | -6.85 | 1 | 3 | 0 | 46 | 169.567 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 184 - 186 | Enamine Building Blocks |
| MP | 184...186 | Enamine Building Blocks |
| Mp [°C] | 189 - 194 | Acros Organics |
| Melting_Point | 189-192? | Alfa-Aesar |
| Melting_Point | 189-192° | Alfa-Aesar |
| MP | 191 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H315: Causes skin irritation | Acros Organics |
| Therapy | Inducible nitric oxide synthetase inhibitor; skeletal muscle relaxant | SMDC Iconix |
| Warnings | IRRITANT | Matrix Scientific |
| Indications | muscle relaxant | KeyOrganics Bioactives |
| therap | muscle relaxant (skeletal) | MicroSource Spectrum |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-0267; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-0267; SUPPLIER_COMMENTS: OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS3-4-E | Nitric Oxide Synthase, Endothelial (cluster #4 Of 7), Eukaryotic | Eukaryotes | 8700 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 8700 | 0.64 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
