CAS RN: 129117-13-1
1H-Pyrazol-3-amine,5-(4-ethoxyphenyl)-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250513 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS129117-13-1
- Purity/Analytical Methods: >99.0%
129117-13-1 / 5-(4-ethoxyphenyl)-1H-pyrazol-3-amine
Basic Information
CAS
129117-13-1
Multi CAS
No
Molecular Formula
C11H13N3O
Molecular Weight
203.240000
Exact Mass
203.105862
SMILES
CCOC1=CC=C(C=C1)C2=CC(=NN2)N
InChI
InChI=1S/C11H13N3O/c1-2-15-9-5-3-8(4-6-9)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)
InChIKey
KLCKUJMHTNSQBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.61
TPSA
63.93
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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