CAS RN: 1231943-08-0
2-CHLORO-5-(1-METHYL-1H-PYRAZOL-4-YL)PYRIMIDINE
- Product code: SSC-026828
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1231943-08-0 / 2-chloro-5-(1-methylpyrazol-4-yl)pyrimidine
Basic Information
CAS
1231943-08-0
Multi CAS
No
Molecular Formula
C8H7ClN4
Molecular Weight
194.620000
Exact Mass
194.035924
SMILES
CN1C=C(C=N1)C2=CN=C(N=C2)Cl
InChI
InChI=1S/C8H7ClN4/c1-13-5-7(4-12-13)6-2-10-8(9)11-3-6/h2-5H,1H3
InChIKey
PFVONNVFQLOLEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
49.24
TPSA
43.6
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.82
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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