CAS RN: 1185398-47-3
1-(4-ETHYL-PHENOXYMETHYL)-1 H-PYRAZOL-4-YLAMINE HYDROCHLORIDE
- Product code: SSC-018395
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 | Shenzhen | Inquiry |
1185398-47-3 / 1-[(4-ethylphenoxy)methyl]pyrazol-4-amine;hydrochloride
1-[(4-Ethylphenoxy)methyl]-1H-pyrazol-4-amine hydrochloride | MFCD04969766 | 1-(4-Ethyl-phenoxymethyl)-1H-pyrazol-4-ylamine hydrochloride
Basic Information
CAS
1185398-47-3
Multi CAS
Yes
Molecular Formula
C12H16ClN3O
Molecular Weight
253.730000
Exact Mass
253.098190
SMILES
CCC1=CC=C(C=C1)OCN2C=C(C=N2)N.Cl
InChI
InChI=1S/C12H15N3O.ClH/c1-2-10-3-5-12(6-4-10)16-9-15-8-11(13)7-14-15;/h3-8H,2,9,13H2,1H3;1H
InChIKey
ZKTYGXWRKCUKLO-UHFFFAOYSA-N
Synonyms
1-[(4-Ethylphenoxy)methyl]-1H-pyrazol-4-amine hydrochloride
MFCD04969766
1-(4-Ethyl-phenoxymethyl)-1H-pyrazol-4-ylamine hydrochloride
1-((4-Ethylphenoxy)methyl)-1H-pyrazol-4-amine hydrochloride
1-[(4-ethylphenoxy)methyl]pyrazol-4-amine;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.34
TPSA
53.07
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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
Yes
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
Yes
Synthetic Accessibility
1.5
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