CAS RN: 1503-42-0
Pyrazinecarboxylic acid, 3-amino-6-phenyl-, methyl ester
- Product code: SSC-060261
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 |
1503-42-0 / methyl 3-amino-6-phenylpyrazine-2-carboxylate
Basic Information
CAS
1503-42-0
Multi CAS
No
Molecular Formula
C12H11N3O2
Molecular Weight
229.230000
Exact Mass
229.085127
SMILES
COC(=O)C1=NC(=CN=C1N)C2=CC=CC=C2
InChI
InChI=1S/C12H11N3O2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,14)
InChIKey
RVVQRVZLKXYWAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.22
TPSA
78.1
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
