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CAS 1017414-83-3 5-(4-Chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid molecular structure lightbox
CAS RN: 1017414-83-3

5-(4-Chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid

  • Product code: SSC-002709
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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: 1g
  • Available purity: ≥95%
  • 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 1017414-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1017414-83-3 / 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid | 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid | MFCD10006412

Standard CAS: 1017414-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017414-83-3
Multi CAS
No
Molecular Formula
C12H10ClNO2
Molecular Weight
235.660000
Exact Mass
235.040006
SMILES
CN1C(=CC=C1C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClNO2/c1-14-10(6-7-11(14)12(15)16)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)
InChIKey
SGAKOFWKZBYYON-UHFFFAOYSA-N
Synonyms
5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylic acid MFCD10006412 5-(4-Chlorophenyl)-1-methylpyrrole-2-carboxylicAcid STL109943

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.82
TPSA
42.23

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

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

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