![CAS 562803-76-3 1-[3-(AMINOMETHYL)BENZYL]-1H-PYRAZOLE 97+%3-(1H-PYRAZOL-1-YLMETHYL)BENZYLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/562803-76-3.gif)
CAS RN: 562803-76-3
1-[3-(AMINOMETHYL)BENZYL]-1H-PYRAZOLE 97+%3-(1H-PYRAZOL-1-YLMETHYL)BENZYLAMINE
- Product code: SSC-164260
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
562803-76-3 / [3-(pyrazol-1-ylmethyl)phenyl]methanamine
Basic Information
CAS
562803-76-3
Multi CAS
No
Molecular Formula
C11H13N3
Molecular Weight
187.240000
Exact Mass
187.110947
InChI
InChI=1S/C11H13N3/c12-8-10-3-1-4-11(7-10)9-14-6-2-5-13-14/h1-7H,8-9,12H2
InChIKey
XKFHMAZBNKKNMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.66
TPSA
43.84
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
0.6
Consensus LogP
1.07
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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