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 |
1131041-71-8 / 5-bromo-6-chloro-2-nitropyridin-3-ol
5-BROMO-6-CHLORO-2-NITROPYRIDIN-3-OL | 5-bromo-6-chloro-2-nitro-pyridin-3-ol | SCHEMBL3951274
Basic Information
CAS
1131041-71-8
Multi CAS
No
Molecular Formula
C5H2BrClN2O3
Molecular Weight
253.440000
Exact Mass
251.893730
SMILES
C1=C(C(=NC(=C1Br)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C5H2BrClN2O3/c6-2-1-3(10)5(9(11)12)8-4(2)7/h1,10H
InChIKey
MKBVBKWNRVJEHT-UHFFFAOYSA-N
Synonyms
5-BROMO-6-CHLORO-2-NITROPYRIDIN-3-OL
5-bromo-6-chloro-2-nitro-pyridin-3-ol
SCHEMBL3951274
DA-37716
CS-0440984
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.27
TPSA
76.26
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.9
Consensus LogP
2.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.77
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
-
-
(S)-2-(4-bromophenyl)morpholine hydrochloride
- CAS RN: 1131220-34-2
- Product Code: SSC-013309
-
(2S)-2-(4-Bromo-phenyl)-morpholine-4-carboxylic acid tert-butyl ester
- CAS RN: 1131220-37-5
- Product Code: starshine_CAS1131220-37-5
- Purity/Analytical method: >99.0%
-
tert-butyl 2-(4-bromophenyl)morpholine-4-carboxylate
- CAS RN: 1131220-82-0
- Product Code: SSC-013310
-
6-Bromo-2-(trimethylsilyl)furo[3,2-b]pyridine
- CAS RN: 1131335-72-2
- Product Code: starshine_CAS1131335-72-2
- Purity/Analytical method: >99.0%
-
Etoricoxib D4
- CAS RN: 1131345-14-6
- Product Code: starshine_CAS1131345-14-6
- Purity/Analytical method: >99.0%
![CAS 1131335-72-2 6-Bromo-2-(trimethylsilyl)furo[3,2-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1131335-72-2.gif)
