CAS RN: 1198-71-6
Methyl 4,5-DibroMo-1-Methylpyrrole-2-carboxylate
- Product code: SSC-020554
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 0.1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1198-71-6 / methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate
methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate | RefChem:157538 | Methyl-45-dibromocarboxylate methyl ester
Basic Information
CAS
1198-71-6
Multi CAS
No
Molecular Formula
C7H7Br2NO2
Molecular Weight
296.940000
Exact Mass
296.882300
SMILES
CN1C(=CC(=C1Br)Br)C(=O)OC
InChI
InChI=1S/C7H7Br2NO2/c1-10-5(7(11)12-2)3-4(8)6(10)9/h3H,1-2H3
InChIKey
UTOZAUBXQWRZIF-UHFFFAOYSA-N
Synonyms
methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate
RefChem:157538
Methyl-45-dibromocarboxylate methyl ester
Methyl-45-dibromocarboxylic acid methyl ester
Methyl 4,5-dibromo-1-methylpyrrole-2-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.15
TPSA
31.23
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
