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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
21819-66-9 / 2-phenylbenzotriazol-5-amine
Basic Information
CAS
21819-66-9
Multi CAS
No
Molecular Formula
C12H10N4
Molecular Weight
210.230000
Exact Mass
210.090546
SMILES
C1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)N
InChI
InChI=1S/C12H10N4/c13-9-6-7-11-12(8-9)15-16(14-11)10-4-2-1-3-5-10/h1-8H,13H2
InChIKey
NIOQXFRLZIIVCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.28
TPSA
56.73
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.6
Consensus LogP
2.12
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 2181-98-8
- Product Code: starshine_CAS2181-98-8
- Purity/Analytical method: >99.0%
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