CAS RN: 1313738-67-8
3-AMino-5-broMopyridin-2-carboxylic acid isopropyl ester
- Product code: SSC-038191
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 | Shanghai | Inquiry |
1313738-67-8 / propan-2-yl 3-amino-5-bromopyridine-2-carboxylate
Basic Information
CAS
1313738-67-8
Multi CAS
No
Molecular Formula
C9H11BrN2O2
Molecular Weight
259.100000
Exact Mass
258.000390
SMILES
CC(C)OC(=O)C1=C(C=C(C=N1)Br)N
InChI
InChI=1S/C9H11BrN2O2/c1-5(2)14-9(13)8-7(11)3-6(10)4-12-8/h3-5H,11H2,1-2H3
InChIKey
LQRPKKCXPFUUNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.9
TPSA
65.21
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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