CAS RN: 134221-52-6
4-chloro-2,6-diMethoxy-5-pyriMidinecarboxaldehyde
- Product code: SSC-041684
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 |
134221-52-6 / 4-chloro-2,6-dimethoxypyrimidine-5-carbaldehyde
Basic Information
CAS
134221-52-6
Multi CAS
No
Molecular Formula
C7H7ClN2O3
Molecular Weight
202.590000
Exact Mass
202.014520
SMILES
COC1=C(C(=NC(=N1)OC)Cl)C=O
InChI
InChI=1S/C7H7ClN2O3/c1-12-6-4(3-11)5(8)9-7(10-6)13-2/h3H,1-2H3
InChIKey
KSUIGOHQLMJUSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
45.53
TPSA
61.31
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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