![CAS 1220910-89-3 Benzyl 3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phe nylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b855676.gif)
CAS RN: 1220910-89-3
Benzyl 3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phe nylcarbamate
- Product code: SSC-025021
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 | Shanghai | Inquiry |
1220910-89-3 / benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate
Basic Information
CAS
1220910-89-3
Multi CAS
No
Molecular Formula
C21H17FN6O2
Molecular Weight
404.400000
Exact Mass
404.139702
SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)NC(=O)OCC4=CC=CC=C4)F
InChI
InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
InChIKey
GIBJIBYBOVNDET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
23
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.67
TPSA
94.82
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.5
Consensus LogP
3.57
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
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
3
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