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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1246845-70-4 / ethyl 5-bromo-3-hydroxypyridine-2-carboxylate
Basic Information
CAS
1246845-70-4
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
CCOC(=O)C1=C(C=C(C=N1)Br)O
InChI
InChI=1S/C8H8BrNO3/c1-2-13-8(12)7-6(11)3-5(9)4-10-7/h3-4,11H,2H2,1H3
InChIKey
XZUPMMSERLIHCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.56
TPSA
59.42
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
2.3
Consensus LogP
1.85
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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