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: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
871583-15-2 / methyl 4-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
Basic Information
CAS
871583-15-2
Multi CAS
No
Molecular Formula
BC9H7O2Rn2
Molecular Weight
255.070000
Exact Mass
253.969090
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)7-4-5-6(12-7)2-3-11-8(5)10/h2-4,12H,1H3
InChIKey
ITZFLYIVVIQWBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.13
TPSA
54.98
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
methyl 6-chloro-4-methoxy-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
- CAS RN: 871583-21-0
- Product Code: starshine_CAS871583-21-0
- Purity/Analytical method: >99.0%
-
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-chloro-, methyl ester
- CAS RN: 871583-23-2
- Product Code: SSC-196793
-
-
-
Co-MOF-74
- CAS RN: 871658-67-2
- Product Code: starshine_CAS871658-67-2
- Purity/Analytical method: >99.0%
![CAS 871583-21-0 methyl 6-chloro-4-methoxy-1H-pyrrolo[3,2-c]pyridine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871583-21-0.gif)
![CAS 871583-23-2 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-chloro-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871583-23-2.gif)
![CAS 871658-02-5 2-Azabicyclo[2.1.1]hexane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871658-02-5.gif)
