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CAS 1346597-46-3 Methyl 3-(1-Methyl-5-iMidazolyl)benzoate molecular structure lightbox
CAS RN: 1346597-46-3

Methyl 3-(1-Methyl-5-iMidazolyl)benzoate

  • Product code: SSC-042534
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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: 5g
  • 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 1346597-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1346597-46-3 / methyl 3-(3-methylimidazol-4-yl)benzoate

Standard CAS: 1346597-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346597-46-3
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CN1C=NC=C1C2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C12H12N2O2/c1-14-8-13-7-11(14)9-4-3-5-10(6-9)12(15)16-2/h3-8H,1-2H3
InChIKey
RWFXAZQKOWDYSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.98
TPSA
44.12

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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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