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: >95%
- Inventory rows with stock: 3
- 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.
345891-28-3 / methyl 5-bromo-2-methylfuran-3-carboxylate
Basic Information
CAS
345891-28-3
Multi CAS
No
Molecular Formula
C7H7BRO3
Molecular Weight
219.030000
Exact Mass
217.957860
InChI
InChI=1S/C7H7BrO3/c1-4-5(7(9)10-2)3-6(8)11-4/h3H,1-2H3
InChIKey
HQEFZABRNVWGBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.48
TPSA
39.44
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 345892-44-6 Spiro[2.2]pentane-1-carbonitrile molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
BenzenesulfonaMide, 2,6-dichloro-N-[4-chloro-3-[2-(diMethylaMino)ethoxy]phenyl]-4-(trifluoroMethyl)-
- CAS RN: 345892-71-9
- Product Code: starshine_CAS345892-71-9
- Purity/Analytical method: >99.0%
-
tert-butyl 3-hydroxy-4-methylphenylcarbamate
- CAS RN: 345893-26-7
- Product Code: SSC-141083
-
TERT-BUTYL 4-CHLORO-3-HYDROXYPHENYLCARBAMATE
- CAS RN: 345893-27-8
- Product Code: SSC-141084
-
SUN B8155
- CAS RN: 345893-91-6
- Product Code: starshine_CAS345893-91-6
- Purity/Analytical method: >99.0%
-
![CAS 345892-44-6 Spiro[2.2]pentane-1-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/345892-44-6.gif)
![CAS 345892-71-9 BenzenesulfonaMide, 2,6-dichloro-N-[4-chloro-3-[2-(diMethylaMino)ethoxy]phenyl]-4-(trifluoroMethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/345892-71-9.gif)
