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1'-Hydroxymidazolam-13C3

CAT: 0804-HY-118645S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-118645S1Size:1 mg
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CAS Number
1189677-14-2
UNSPSC Description
1'-Hydroxymidazolam-13C3 is the 13C labeled 1'-Hydroxymidazolam[1].
Target Antigen
Drug Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-hydroxymidazolam-13c3.html
Solubility
10 mM in DMSO
Smiles
O[13CH2][13C]1=NC=[13C]2CN=C(C3=C(C=CC=C3)F)C4=CC(Cl)=CC=C4N12
Molecular Weight
344.74
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-223.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Clinical Information
No Development Reported

Chemical Information

1'-Hydroxy Midazolam-13C3
CAS Number1189677-14-2
PubChem CID45039480
IUPAC Name[8-chloro-6-(2-fluorophenyl)-4H-(2,5-13C2)imidazolo[1,5-a][1,4]benzodiazepin-1-yl](113C)methanol
Molecular FormulaC18H13ClFN3O
Molecular Weight344.74
XLogP2.7
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity491
SMILES
C1[13C]2=CN=[13C](N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)[13CH2]O
InChI
InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2/i10+1,12+1,17+1
InChIKey
QHSMEGADRFZVNE-BHKULXQMSA-N
Chemical Structure
2D Structure
2D structure of 1'-Hydroxy Midazolam-13C3
CAS: 1189677-14-2
CID: 45039480
Formula: C18H13ClFN3O
MW: 344.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.74
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass344.0831824
Monoisotopic Mass344.0831824
Topological Polar Surface Area50.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity491
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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