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CAS 13230-13-2 4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXALDEHYDE molecular structure lightbox
CAS RN: 13230-13-2

4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXALDEHYDE

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS13230-13-2
  • Purity/Analytical Methods: >99.0%
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13230-13-2 / 1-benzyl-4-nitroimidazole

Standard CAS: 13230-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13230-13-2
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
SMILES
C1=CC=C(C=C1)CN2C=C(N=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O2/c14-13(15)10-7-12(8-11-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKey
OCHQIXWIGCISFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
54.43
TPSA
60.96

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

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

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