CAS RN: 1253789-02-4
tert-butyl 6-(benzyloxy)-4-fluoro-1H-indazole-1-carboxylate
- Product code: SSC-030074
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 |
1253789-02-4 / tert-butyl 4-fluoro-6-phenylmethoxyindazole-1-carboxylate
Basic Information
CAS
1253789-02-4
Multi CAS
No
Molecular Formula
C19H19FN2O3
Molecular Weight
342.400000
Exact Mass
342.137971
SMILES
CC(C)(C)OC(=O)N1C2=C(C=N1)C(=CC(=C2)OCC3=CC=CC=C3)F
InChI
InChI=1S/C19H19FN2O3/c1-19(2,3)25-18(23)22-17-10-14(9-16(20)15(17)11-21-22)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKey
AEEAXDCVECAIPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
92.1
TPSA
53.35
LogP / Solubility
WLOGP
4.54
MLOGP
4.01
XLogP3
4.4
Consensus LogP
4.32
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
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
-
1-tert-butyl 3-Methyl 1,4-diazepane-1,3-dicarboxylate-HCl
- CAS RN: 1253789-07-9
- Product Code: SSC-030075
-
6-bromo-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine
- CAS RN: 1253789-47-7
- Product Code: starshine_CAS1253789-47-7
- Purity/Analytical method: >99.0%
-
tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate
- CAS RN: 1253789-61-5
- Product Code: starshine_CAS1253789-61-5
- Purity/Analytical method: >99.0%
-
tert-butyl 4-(5-aminoisoxazol-3-yl)piperidine-1-carboxylate
- CAS RN: 1253789-76-2
- Product Code: SSC-030077
-
(S)-3-(benzyl(methyl)amino)-2-(benzyloxycarbonylamino)propanoic acid
- CAS RN: 1253789-98-8
- Product Code: SSC-030079
-
ethyl 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxylate
- CAS RN: 1253790-00-9
- Product Code: SSC-030080
![CAS 1253789-47-7 6-bromo-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1253789-47-7.gif)
![CAS 1253790-00-9 ethyl 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1253790-00-9.gif)