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CAS 40236-20-2 1H-Pyrrole-2-carboxaldehyde,3,5-dimethyl-4-nitro-(9CI) molecular structure lightbox
CAS RN: 40236-20-2

1H-Pyrrole-2-carboxaldehyde,3,5-dimethyl-4-nitro-(9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260609 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-148312
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40236-20-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

40236-20-2 / 3,5-dimethyl-4-nitro-1H-pyrrole-2-carbaldehyde

Standard CAS: 40236-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40236-20-2
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
InChI
InChI=1S/C7H8N2O3/c1-4-6(3-10)8-5(2)7(4)9(11)12/h3,8H,1-2H3
InChIKey
OOVLXRNEZYLZRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.31
TPSA
76

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.1
Consensus LogP
1.21
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.79

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

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