CAS RN: 1227002-03-0
Methyl 2-aMino-5-chloropyridine-4-carboxylate
- Product code: SSC-025835
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: 0.25g, 1g, 5g, 10g
- 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.
1227002-03-0 / methyl 2-amino-5-chloropyridine-4-carboxylate
Basic Information
CAS
1227002-03-0
Multi CAS
No
Molecular Formula
C7H7ClN2O2
Molecular Weight
186.590000
Exact Mass
186.019605
SMILES
COC(=O)C1=CC(=NC=C1Cl)N
InChI
InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3,(H2,9,10)
InChIKey
NPTBHGUGAXCDOC-UHFFFAOYSA-N
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
45
TPSA
65.21
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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