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 | Hong Kong | Inquiry |
207730-78-7 / 5-(tetrazol-1-yl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
207730-78-7
Multi CAS
No
Molecular Formula
C9H6N4O4
Molecular Weight
234.170000
Exact Mass
234.038905
SMILES
C1=C(C=C(C=C1C(=O)O)N2C=NN=N2)C(=O)O
InChI
InChI=1S/C9H6N4O4/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-10-11-12-13/h1-4H,(H,14,15)(H,16,17)
InChIKey
LTXHNRONGYGYOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
53.07
TPSA
118.2
LogP / Solubility
WLOGP
0.06
MLOGP
0.06
XLogP3
0.1
Consensus LogP
0.07
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
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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