![CAS 1185304-68-0 [2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ETHYL]AMINE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4734154.gif)
CAS RN: 1185304-68-0
[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ETHYL]AMINE DIHYDROCHLORIDE
- Product code: SSC-018377
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 | Beijing | Inquiry |
1185304-68-0 / 2-(3,5-dimethylpyrazol-1-yl)ethanamine;dihydrochloride
[2-(3,5-dimethyl-1h-pyrazol-1-yl)ethyl]amine dihydrochloride | 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine dihydrochloride | MFCD06800633
Basic Information
CAS
1185304-68-0
Multi CAS
No
Molecular Formula
C7H15Cl2N3
Molecular Weight
212.120000
Exact Mass
211.064303
SMILES
CC1=CC(=NN1CCN)C.Cl.Cl
InChI
InChI=1S/C7H13N3.2ClH/c1-6-5-7(2)10(9-6)4-3-8;;/h5H,3-4,8H2,1-2H3;2*1H
InChIKey
IPLZURLMJRCZAO-UHFFFAOYSA-N
Synonyms
[2-(3,5-dimethyl-1h-pyrazol-1-yl)ethyl]amine dihydrochloride
2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine dihydrochloride
MFCD06800633
2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanamine dihydrochloride
2-(3,5-dimethylpyrazol-1-yl)ethanamine;dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.25
TPSA
43.84
LogP / Solubility
WLOGP
1.3
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.09
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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