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CAS 253870-02-9 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid molecular structure lightbox
CAS RN: 253870-02-9

5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid

  • Product code: SSC-121316
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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: 25g, 1g, 5g, 10g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 5
  • 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 253870-02-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >98% 3 In Stock Beijing Inquiry
1g >98% 2 In Stock Hong Kong Inquiry
5g >98% 2 In Stock Beijing Inquiry
10g >98% 2 In Stock Shenzhen Inquiry
100g >98% 2 In Stock Beijing Inquiry

253870-02-9 / 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Standard CAS: 253870-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253870-02-9
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CC1=C(NC(=C1C(=O)O)C)C=O
InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey
YCIHQDVIAISDPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.61
TPSA
70.16

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
0.8
Consensus LogP
0.98
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.93

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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