CAS RN: 914457-22-0
4-bromo-1-(3-chloropyridin-2-yl)-1H-pyrrole-2-carboxylic acid, 97%(HPLC)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250425 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH927201
914457-22-0 / 4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carboxylic acid
Basic Information
CAS
914457-22-0
Multi CAS
No
Molecular Formula
C10H6BRCLN2O2
Molecular Weight
301.520000
Exact Mass
299.930120
InChI
InChI=1S/C10H6BrClN2O2/c11-6-4-8(10(15)16)14(5-6)9-7(12)2-1-3-13-9/h1-5H,(H,15,16)
InChIKey
PMMARSKKRHWEDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.23
TPSA
55.12
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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