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CAS 78449-67-9 3,5-DIMETHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 78449-67-9

3,5-DIMETHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-187857
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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 78449-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

78449-67-9 / 3,5-dimethylimidazole-4-carboxylic acid

Standard CAS: 78449-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78449-67-9
Multi CAS
No
Molecular Formula
C6H8N2O2
Molecular Weight
140.140000
Exact Mass
140.058578
InChI
InChI=1S/C6H8N2O2/c1-4-5(6(9)10)8(2)3-7-4/h3H,1-2H3,(H,9,10)
InChIKey
OPSKQGQJCODPET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.9
TPSA
55.12

LogP / Solubility

WLOGP
0.43
MLOGP
0.37
XLogP3
0.3
Consensus LogP
0.37
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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