![CAS 1314406-38-6 Methyl 2-[5-[2-(2,4-Dichlorophenoxy)phenyl]-2H-tetrazol-2-yl]acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314406-38-6.gif)
CAS RN: 1314406-38-6
Methyl 2-[5-[2-(2,4-Dichlorophenoxy)phenyl]-2H-tetrazol-2-yl]acetate
- Product code: SSC-038333
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1314406-38-6 / methyl 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-2-yl]acetate
Basic Information
CAS
1314406-38-6
Multi CAS
No
Molecular Formula
C16H12Cl2N4O3
Molecular Weight
379.200000
Exact Mass
378.028646
SMILES
COC(=O)CN1N=C(N=N1)C2=CC=CC=C2OC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2N4O3/c1-24-15(23)9-22-20-16(19-21-22)11-4-2-3-5-13(11)25-14-7-6-10(17)8-12(14)18/h2-8H,9H2,1H3
InChIKey
CDDMKRGWBLAAQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
91.81
TPSA
79.13
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
4.6
Consensus LogP
3.8
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
Ethyl 5-(Ethylsulfonyl)pyridine-2-carboxylate
- CAS RN: 1314406-40-0
- Product Code: SSC-038335
-
-
Methyl 2,6-Dihydroxypyridine-4-carboxylate Hydrochloride
- CAS RN: 1314406-42-2
- Product Code: SSC-038337
-
4-[(Cyclopropylcarbonyl)aMino]-3-fluorobenzoic Acid
- CAS RN: 1314406-43-3
- Product Code: SSC-038338
-
![CAS 1314406-43-3 4-[(Cyclopropylcarbonyl)aMino]-3-fluorobenzoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314406-43-3.gif)
