Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1072448-08-8 / methyl 3-amino-5-bromopyridine-2-carboxylate
Methyl 3-amino-5-bromopicolinate | methyl 3-amino-5-bromopyridine-2-carboxylate | MFCD17015929
Basic Information
CAS
1072448-08-8
Multi CAS
No
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
COC(=O)C1=C(C=C(C=N1)Br)N
InChI
InChI=1S/C7H7BrN2O2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,9H2,1H3
InChIKey
DWRSWUPHDNTLKJ-UHFFFAOYSA-N
Synonyms
Methyl 3-amino-5-bromopicolinate
methyl 3-amino-5-bromopyridine-2-carboxylate
MFCD17015929
methyl 3-amino-5-bromo-pyridine-2-carboxylate
3-amino-5-bromo-pyridine-2-carboxylic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.69
TPSA
65.21
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.6
Consensus LogP
1.29
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.27
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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