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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1333240-17-7 / 2-chloro-4,5-dimethoxypyrimidine
Basic Information
CAS
1333240-17-7
Multi CAS
No
Molecular Formula
C6H7ClN2O2
Molecular Weight
174.580000
Exact Mass
174.019605
SMILES
COC1=CN=C(N=C1OC)Cl
InChI
InChI=1S/C6H7ClN2O2/c1-10-4-3-8-6(7)9-5(4)11-2/h3H,1-2H3
InChIKey
KIIOOCFFMSRIHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.15
TPSA
44.24
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
1.4
Consensus LogP
1.19
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.97
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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