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 |
710980-14-6 / 5-(3-phenylmethoxyphenyl)-2H-tetrazole
Basic Information
CAS
710980-14-6
Multi CAS
Yes
Molecular Formula
C14H12N4O
Molecular Weight
252.270000
Exact Mass
252.101111
InChI
InChI=1S/C14H12N4O/c1-2-5-11(6-3-1)10-19-13-8-4-7-12(9-13)14-15-17-18-16-14/h1-9H,10H2,(H,15,16,17,18)
InChIKey
VWWINOIXMBLCEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.39
TPSA
63.69
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 711014-40-3
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- Purity/Analytical method: >99.0%
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