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CAS 1261392-47-5 METRONIDAZOLE-D4 molecular structure lightbox
CAS RN: 1261392-47-5

METRONIDAZOLE-D4

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251203 1mg In stock Shanghai Inquiry
Batchno.20250511 5mg In stock Shanghai Inquiry
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Batchno.20250201 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1261392-47-5
  • Purity/Analytical Methods: >99.0%
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1261392-47-5 / 1,1,2,2-tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol

Standard CAS: 1261392-47-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1261392-47-5
Multi CAS
No
Molecular Formula
C6H9N3O3
Molecular Weight
175.180000
Exact Mass
175.089498
SMILES
[2H]C([2H])(C([2H])([2H])O)N1C(=NC=C1[N+](=O)[O-])C
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i2D2,3D2
InChIKey
VAOCPAMSLUNLGC-RRVWJQJTSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
40.7
TPSA
81.19

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
Consensus LogP
0.06
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H351 (97.4%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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