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CAS 209539-12-8 5-METHYL-2-(2-METHYLPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 209539-12-8

5-METHYL-2-(2-METHYLPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-099304
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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 209539-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

209539-12-8 / 5-methyl-2-(2-methylphenyl)-1H-imidazole-4-carboxylic acid

Standard CAS: 209539-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209539-12-8
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CC1=CC=CC=C1C2=NC(=C(N2)C)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-7-5-3-4-6-9(7)11-13-8(2)10(14-11)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
BIGBZQKMMCACMM-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
2
H-bond donors
2
Molar refractivity
60.46
TPSA
65.98

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.34

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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