CAS RN: 1171125-21-5
5-bromo-4-methyl-1H-imidazole-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-016959
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1171125-21-5 / 4-bromo-5-methyl-1H-imidazole-2-carboxylic acid
4-bromo-5-methyl-1H-imidazole-2-carboxylic acid | 5-bromo-4-methyl-1H-Imidazole-2-carboxylic acid | MFCD22032787
Basic Information
CAS
1171125-21-5
Multi CAS
Yes
Molecular Formula
C5H5BrN2O2
Molecular Weight
205.010000
Exact Mass
203.953440
SMILES
CC1=C(N=C(N1)C(=O)O)Br
InChI
InChI=1S/C5H5BrN2O2/c1-2-3(6)8-4(7-2)5(9)10/h1H3,(H,7,8)(H,9,10)
InChIKey
KXFCZQLMGQRYFZ-UHFFFAOYSA-N
Synonyms
4-bromo-5-methyl-1H-imidazole-2-carboxylic acid
5-bromo-4-methyl-1H-Imidazole-2-carboxylic acid
MFCD22032787
SCHEMBL2822503
KXFCZQLMGQRYFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.98
TPSA
65.98
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.3
Consensus LogP
1.17
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-3.13
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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