CAS RN: 1780195-99-4
6-Amino-5-bromo-2-methyl-nicotinic acid methyl ester
- Product code: SSC-078007
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 |
1780195-99-4 / methyl 6-amino-5-bromo-2-methylpyridine-3-carboxylate
Basic Information
CAS
1780195-99-4
Multi CAS
No
Molecular Formula
C8H9BrN2O2
Molecular Weight
245.070000
Exact Mass
243.984740
SMILES
CC1=NC(=C(C=C1C(=O)OC)Br)N
InChI
InChI=1S/C8H9BrN2O2/c1-4-5(8(12)13-2)3-6(9)7(10)11-4/h3H,1-2H3,(H2,10,11)
InChIKey
LIDBFKVVLAGCHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.43
TPSA
65.21
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.13
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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