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CAS 40167-34-8 4-PHENYL-1H-PYRROLE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 40167-34-8

4-PHENYL-1H-PYRROLE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-148192
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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: ＞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 40167-34-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

40167-34-8 / methyl 4-phenyl-1H-pyrrole-3-carboxylate

Standard CAS: 40167-34-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40167-34-8
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
InChI
InChI=1S/C12H11NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h2-8,13H,1H3
InChIKey
IQUXHEPTOZFPQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.57
TPSA
42.09

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-2.19

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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