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CAS 191103-80-7 1-Trityl-1H-imidazole-4-carboxylic acid molecular structure lightbox
CAS RN: 191103-80-7

1-Trityl-1H-imidazole-4-carboxylic acid

  • Product code: SSC-089543
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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 191103-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

191103-80-7 / 1-tritylimidazole-4-carboxylic acid

Standard CAS: 191103-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191103-80-7
Multi CAS
No
Molecular Formula
C23H18N2O2
Molecular Weight
354.400000
Exact Mass
354.136828
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C(=O)O
InChI
InChI=1S/C23H18N2O2/c26-22(27)21-16-25(17-24-21)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,26,27)
InChIKey
UQQHMXJCLHSYRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
23
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
103.79
TPSA
55.12

LogP / Solubility

WLOGP
4.42
MLOGP
3.91
XLogP3
4.6
Consensus LogP
4.31
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

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
3

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