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CAS 3780-41-4 3-Methyl-pyrrole-2,4-dicarboxylic acid molecular structure lightbox
CAS RN: 3780-41-4

3-Methyl-pyrrole-2,4-dicarboxylic acid

  • Product code: SSC-145246
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3780-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

3780-41-4 / 3-methyl-1H-pyrrole-2,4-dicarboxylic acid

Standard CAS: 3780-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3780-41-4
Multi CAS
No
Molecular Formula
C7H7NO4
Molecular Weight
169.130000
Exact Mass
169.037508
InChI
InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)
InChIKey
DVIKMLHVAWYDMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
39.45
TPSA
90.39

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
0.5
Consensus LogP
0.62
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.24

Drug-likeness / Medicinal Chemistry

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

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