CAS RN: 227623-26-9
5-TERT-BUTYL-2-(4-METHOXY-PHENYL)-2H-PYRAZOL-3-YLAMINE
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-110906
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 |
227623-26-9 / 3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-amine
Basic Information
CAS
227623-26-9
Multi CAS
No
Molecular Formula
C14H19N3O
Molecular Weight
245.320000
Exact Mass
245.152812
SMILES
CC(C)(C)C1=NN(C(=C1)N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C14H19N3O/c1-14(2,3)12-9-13(15)17(16-12)10-5-7-11(18-4)8-6-10/h5-9H,15H2,1-4H3
InChIKey
BUNGLKKPGWGZDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.23
TPSA
53.07
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.8
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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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