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, 5g, 10g, 0.25g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 2 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 1g | ≥97% | 1 In Stock | Beijing | Inquiry |
1013643-09-8 / 7-bromo-3H-1,3-benzoxazole-2-thione
7-bromobenzo[d]oxazole-2-thiol | 7-Bromobenzoxazole-2(3H)-thione | 7-bromo-1,3-benzoxazole-2-thiol
Basic Information
CAS
1013643-09-8
Multi CAS
No
Molecular Formula
C7H4BrNOS
Molecular Weight
230.080000
Exact Mass
228.919700
SMILES
C1=CC2=C(C(=C1)Br)OC(=S)N2
InChI
InChI=1S/C7H4BrNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKey
HQWNPEUAILIPCL-UHFFFAOYSA-N
Synonyms
7-bromobenzo[d]oxazole-2-thiol
7-Bromobenzoxazole-2(3H)-thione
7-bromo-1,3-benzoxazole-2-thiol
MFCD24119062
7-bromo-3H-1,3-benzoxazole-2-thione
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.1
TPSA
28.93
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
2.4
Consensus LogP
2.84
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1013643-15-6 [2-Methyl-4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-Morpholin-4-yl-Methanone molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[2-Methyl-4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-Morpholin-4-yl-Methanone
- CAS RN: 1013643-15-6
- Product Code: starshine_CAS1013643-15-6
- Purity/Analytical method: >99.0%
-
-
2,3-Dihydro-6-methylginkgetin
- CAS RN: 1013649-09-6
- Product Code: starshine_CAS1013649-09-6
- Purity/Analytical method: >99.0%
-
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- CAS RN: 1013750-77-0
- Product Code: starshine_CAS1013750-77-0
- Purity/Analytical method: >99.0%
-
1-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
- CAS RN: 1013835-89-6
- Product Code: SSC-002211
-
1-(2-METHOXYPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE
- CAS RN: 1013835-99-8
- Product Code: SSC-002212
![CAS 1013643-15-6 [2-Methyl-4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-Morpholin-4-yl-Methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013643-15-6.gif)
![CAS 1013750-77-0 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013750-77-0.gif)
