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 |
106636-96-8 / 5-phenyltriazine
5-phenyl-1,2,3-triazine | DTXSID60566213 | RefChem:304591
Basic Information
CAS
106636-96-8
Multi CAS
No
Molecular Formula
C9H7N3
Molecular Weight
157.170000
Exact Mass
157.063997
SMILES
C1=CC=C(C=C1)C2=CN=NN=C2
InChI
InChI=1S/C9H7N3/c1-2-4-8(5-3-1)9-6-10-12-11-7-9/h1-7H
InChIKey
KJZQIXWSZPPOHO-UHFFFAOYSA-N
Synonyms
5-phenyl-1,2,3-triazine
DTXSID60566213
RefChem:304591
DTXCID90516988
5-phenyltriazine
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.26
TPSA
38.67
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
0.9
Consensus LogP
1.26
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
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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