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 | Beijing | Inquiry |
1131041-72-9 / 2-amino-5-bromo-6-chloropyridin-3-ol
2-Amino-5-bromo-6-chloropyridin-3-ol | MFCD18258858 | 2-amino-5-bromo-6-chloro-pyridin-3-ol
Basic Information
CAS
1131041-72-9
Multi CAS
No
Molecular Formula
C5H4BrClN2O
Molecular Weight
223.450000
Exact Mass
221.919550
SMILES
C1=C(C(=NC(=C1Br)Cl)N)O
InChI
InChI=1S/C5H4BrClN2O/c6-2-1-3(10)5(8)9-4(2)7/h1,10H,(H2,8,9)
InChIKey
CSRJZXCAZGYQGQ-UHFFFAOYSA-N
Synonyms
2-Amino-5-bromo-6-chloropyridin-3-ol
MFCD18258858
2-amino-5-bromo-6-chloro-pyridin-3-ol
SCHEMBL3954054
SCHEMBL30413213
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.02
TPSA
59.14
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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