CAS RN: 1147199-25-4
Methyl 1-(4-Chlorophenyl)-5-Methyl-1,2,3-triazole-4-carboxylate
- Product code: SSC-014451
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1147199-25-4 / methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
methyl 1-(4-chlorophenyl)-5-methyl-1,2,3-triazole-4-carboxylate | Methyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate | MFCD12968656
Basic Information
CAS
1147199-25-4
Multi CAS
No
Molecular Formula
C11H10ClN3O2
Molecular Weight
251.670000
Exact Mass
251.046154
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C11H10ClN3O2/c1-7-10(11(16)17-2)13-14-15(7)9-5-3-8(12)4-6-9/h3-6H,1-2H3
InChIKey
MRCVBMFDDZQPPU-UHFFFAOYSA-N
Synonyms
methyl 1-(4-chlorophenyl)-5-methyl-1,2,3-triazole-4-carboxylate
Methyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
MFCD12968656
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-methyl-, methyl ester
methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
62.45
TPSA
57.01
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.6
Consensus LogP
2.13
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethanamine:hydrochloride
- CAS RN: 1147199-72-1
- Product Code: starshine_CAS1147199-72-1
- Purity/Analytical method: >99.0%
-
4-AMino-1-(2-chloro-4-fluorobenzyl)pyrazole Hydrochloride
- CAS RN: 1147222-53-4
- Product Code: SSC-014452
-
(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate
- CAS RN: 1147350-75-1
- Product Code: starshine_CAS1147350-75-1
- Purity/Analytical method: >99.0%
-
-
tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
- CAS RN: 1147421-99-5
- Product Code: starshine_CAS1147421-99-5
- Purity/Analytical method: >99.0%
-
Octahydro-pyrrolo[3,2-c]pyridine-1-carboxylic acid tert-butyl ester
- CAS RN: 1147422-00-1
- Product Code: SSC-014462
![CAS 1147350-75-1 (2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147350-75-1.gif)
![CAS 1147421-99-5 tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147421-99-5.gif)
![CAS 1147422-00-1 Octahydro-pyrrolo[3,2-c]pyridine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147422-00-1.gif)