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CAS RN: 1374320-71-4
tert-butyl (3-chloro-1H-pyrazol-4-yl)carbamate
- Product code: SSC-046988
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1374320-71-4 / tert-butyl N-(5-chloro-1H-pyrazol-4-yl)carbamate
Basic Information
CAS
1374320-71-4
Multi CAS
No
Molecular Formula
C8H12ClN3O2
Molecular Weight
217.650000
Exact Mass
217.061804
SMILES
CC(C)(C)OC(=O)NC1=C(NN=C1)Cl
InChI
InChI=1S/C8H12ClN3O2/c1-8(2,3)14-7(13)11-5-4-10-12-6(5)9/h4H,1-3H3,(H,10,12)(H,11,13)
InChIKey
FANBQIYELKQGIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.45
TPSA
67.01
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
1.7
Consensus LogP
2.08
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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