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CAS 120095-64-9 1-METHYL-4-NITRO-2-(TRICHLOROACETYL)-1H-IMIDAZOLE molecular structure lightbox
CAS RN: 120095-64-9

1-METHYL-4-NITRO-2-(TRICHLOROACETYL)-1H-IMIDAZOLE

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260617 1g In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20260601 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250409 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20250218 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS120095-64-9
  • Purity/Analytical Methods: >99.0%
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120095-64-9 / 2,2,2-trichloro-1-(1-methyl-4-nitroimidazol-2-yl)ethanone

2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one | DTXSID30426739 | RefChem:242389

Standard CAS: 120095-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120095-64-9
Multi CAS
No
Molecular Formula
C6H4Cl3N3O3
Molecular Weight
272.500000
Exact Mass
270.931824
SMILES
CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H4Cl3N3O3/c1-11-2-3(12(14)15)10-5(11)4(13)6(7,8)9/h2H,1H3
InChIKey
INKVZBLTZFTRTH-UHFFFAOYSA-N
Synonyms
2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one DTXSID30426739 RefChem:242389 DTXCID10377573 1-METHYL-4-NITRO-2-(TRICHLOROACETYL)-1H-IMIDAZOLE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
54.48
TPSA
78.03

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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