CAS RN: 512810-07-0
C-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-METHYLAMINE
- Product code: SSC-158111
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 | Shanghai | Inquiry |
512810-07-0 / (1,3-diphenylpyrazol-4-yl)methanamine
Basic Information
CAS
512810-07-0
Multi CAS
No
Molecular Formula
C16H15N3
Molecular Weight
249.310000
Exact Mass
249.126597
InChI
InChI=1S/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2
InChIKey
LWAPGZAVLLWYAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.89
TPSA
43.84
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.4
Consensus LogP
2.68
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.11
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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