CAS RN: 1298047-55-8
Methyl 7-iodo-2,2-difluoro-1,3-benzodioxole-5-carboxylate
- Product code: SSC-036645
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
- Available purity: >95%
- Inventory rows with stock: 1
- 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.
1298047-55-8 / methyl 2,2-difluoro-7-iodo-1,3-benzodioxole-5-carboxylate
Basic Information
CAS
1298047-55-8
Multi CAS
No
Molecular Formula
C9H5F2IO4
Molecular Weight
342.030000
Exact Mass
341.920060
SMILES
COC(=O)C1=CC2=C(C(=C1)I)OC(O2)(F)F
InChI
InChI=1S/C9H5F2IO4/c1-14-8(13)4-2-5(12)7-6(3-4)15-9(10,11)16-7/h2-3H,1H3
InChIKey
PKBPVMAEUGLOER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.7
TPSA
44.76
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-7-hydroxy-, Methyl ester
- CAS RN: 1298047-57-0
- Product Code: SSC-036646
-
4,4′,4”-((1s,3s,5s)-adamantane-1,3,5-triyl)trianiline
- CAS RN: 1298062-84-6
- Product Code: starshine_CAS1298062-84-6
- Purity/Analytical method: >99.0%
-
(1R,2S,3S,4R,5S)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyltriacetate
- CAS RN: 1298086-18-6
- Product Code: starshine_CAS1298086-18-6
- Purity/Analytical method: >99.0%
-
2H-1-Benzopyran-3-carboxaldehyde, 2,2-dimethyl-7-[(tetrahydro-2H-pyran-2-yl)oxy]-
- CAS RN: 1298093-47-6
- Product Code: SSC-036650
-
tert-butyl (1S,3R)-3-aMinocyclohexylcarbaMate
- CAS RN: 1298101-47-9
- Product Code: SSC-036651
-
![CAS 1298086-18-6 (1R,2S,3S,4R,5S)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyltriacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1298086-18-6.gif)
![CAS 1298093-47-6 2H-1-Benzopyran-3-carboxaldehyde, 2,2-dimethyl-7-[(tetrahydro-2H-pyran-2-yl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1298093-47-6.gif)
