CAS RN: 27006-76-4
5-Chloro-1,3-dimethylpyrazole-4-carboxaldehyde
- Product code: SSC-125536
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: 25g, 100g, 1g, 5g, 10g
- Available purity: >98%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | >98% | 5 In Stock | Beijing | Inquiry |
| 100g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 1g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 1 In Stock | Shanghai | Inquiry |
| 10g | >98% | 1 In Stock | Shenzhen | Inquiry |
27006-76-4 / 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde
Basic Information
CAS
27006-76-4
Multi CAS
No
Molecular Formula
C6H7ClN2O
Molecular Weight
158.580000
Exact Mass
158.024691
SMILES
CC1=NN(C(=C1C=O)Cl)C
InChI
InChI=1S/C6H7ClN2O/c1-4-5(3-10)6(7)9(2)8-4/h3H,1-2H3
InChIKey
SZRSMNYUEXXEBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.34
TPSA
34.89
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-035251
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