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 | Hong Kong | Inquiry |
98042-29-6 / 2,2-dibromo-1-(3-bromophenyl)ethanone
Basic Information
CAS
98042-29-6
Multi CAS
No
Molecular Formula
C8H5BR3O
Molecular Weight
356.840000
Exact Mass
355.787000
InChI
InChI=1S/C8H5Br3O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,8H
InChIKey
SZAMIQORYWUBNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.11
TPSA
17.07
LogP / Solubility
WLOGP
3.75
MLOGP
3.32
XLogP3
4
Consensus LogP
3.69
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24
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
-
5′-O-(DIMETHOXYTRITYL)-N6-METHYL-2′-DEOXYADENOSINE
- CAS RN: 98056-69-0
- Product Code: starshine_CAS98056-69-0
- Purity/Analytical method: >99.0%
-
-
-
-
HEXADECYL–D-MALTOSIDE 0.1 MM SOLU
- CAS RN: 98064-96-1
- Product Code: starshine_CAS98064-96-1
- Purity/Analytical method: >99.0%
-
