CAS 59468-85-8 4-Hydroxymidazolam (HCID 124449)

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Basic information

CAS: 59468-85-8
Standard SMILES: Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O
InChIKey: ZYISITHKPKHPKG-UHFFFAOYSA-N
Molecular formula: C18H13ClFN3O
Average molar mass: 341.8 g/mol
Monoisotopic mass: 341.0731179

Overview

4-hydroxymidazolam is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is an imidazobenzodiazepine, an organic hydroxy compound, an organochlorine compound and a member of monofluorobenzenes. It is functionally related to a midazolam.

Names & identifiers

Preferred name: 4-Hydroxymidazolam
IUPAC: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-ol
English name: 4-HYDROXYMIDAZOLAM
Molecular formula: C18H13ClFN3O
Molecular weight: 341.77

Names & synonyms

4-Hydroxymidazolam59468-85-88-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol4-OH-MdzLIW2RH792RDTXSID20974870CHEBI:1453314H-Imidazo(1,5-a)(1,4)benzodiazepin-4-ol, 8-chloro-6-(2-fluorophenyl)-1-methyl-8-CHLORO-6-(2-FLUOROPHENYL)-1-METHYL-4H-IMIDAZO(1,5-A)(1,4)BENZODIAZEPIN-4-OLRefChem:524049DTXCID409084754-Hydroxy Midazolam

Show more names

4-Hydroxymidazolam solution4-Hydroxymidazolam, 1mg/ml in Acetonitrile4-Hydroxy Midazolam (100 μg/mL in methanol)8-Chloro-6-(2-fluorophenyl)-4-hydroxy-4H-imidazo[1,5a][1,4]bezodiazepine8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-o4H-Imidazo[1,5-a][1,4]benzodiazepin-4-ol, 8-chloro-6-(2-fluorophenyl)-1-methyl-4-Hydroxymidazolam,8-Chloro-6-(2-fluorophenyl)-4-hydroxy-4H-imidazo[1,5a][1,4]bezodiazepine4-Hydroxy MidazolamQ: What is 4-Hydroxy Midazolam Q: What is the CAS Number of 4-Hydroxy Midazolam Q: What is the storage condition of 4-Hydroxy Midazolam

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 24
Formal charge: 0
Complexity: 505

Physicochemical properties

Melting point: 186 · 186-187 °C
Boiling point: 550.6 · 550.6±60.0 °C(Predicted)
Density: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 12.69 · 12.69±0.40(Predicted)
color: white to off-white
InChI: 1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3
InChIKey: ZYISITHKPKHPKG-UHFFFAOYSA-N
SMILES: FC(C=CC=C1)=C1C2=NC(O)C3=CN=C(C)N3C4=C2C=C(Cl)C=C4
CAS DataBase Reference: 59468 · 59468-85-8
FDA UNII: 2 RH792R · LIW2RH792R
UNSPSC Code: 12161501 · 12161501
NACRES: 77 · NA.77
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Danger
Symbol(GHS): GHS06
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501

Chemistry & industry

Pharmacology

Metabolism/Metabolites4-Hydroxymidazolam is a known human metabolite of midazolam.

Tissue LocationsKidney

Cellular LocationsCytoplasm

Applications

UsesA metabolite of Midazolam (M343000).

Uses4′-Hydroxymidazolam can be used in cell biology studies. It can also be used for studying cell signaling and neuroscience.

Suppliers16 total

济南百隆化学有限公司[email protected] · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

广州隽唐科技有限公司020-36607679 13502246435 · [email protected]

Related reactions

1 records

New reaction record

HRID 149357As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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