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CAS 136116-84-2 METHANETRICARBOXYLIC ACID, (5-BENZOYL-1H-PYRROL-2-YL)-, TRIETHYL ESTER molecular structure lightbox
CAS RN: 136116-84-2

METHANETRICARBOXYLIC ACID, (5-BENZOYL-1H-PYRROL-2-YL)-, TRIETHYL ESTER

  • Product code: SSC-044997
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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 136116-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

136116-84-2 / triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate

Standard CAS: 136116-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136116-84-2
Multi CAS
No
Molecular Formula
C21H23NO7
Molecular Weight
401.400000
Exact Mass
401.147452
SMILES
CCOC(=O)C(C1=CC=C(N1)C(=O)C2=CC=CC=C2)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3
InChIKey
OCRWZUNHMLTTST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.24
TPSA
111.76

LogP / Solubility

WLOGP
2.17
MLOGP
1.94
XLogP3
3.3
Consensus LogP
2.47
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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