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: 5g, 10g, 25g, 100g
- Available purity: ＞97%
- 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.
90050-59-2 / 5-bromo-2-methylbenzaldehyde
Basic Information
CAS
90050-59-2
Multi CAS
No
Molecular Formula
C8H7BRO
Molecular Weight
199.040000
Exact Mass
197.968030
InChI
InChI=1S/C8H7BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
InChIKey
YILPAIKZHXATHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.27
TPSA
17.07
LogP / Solubility
WLOGP
2.57
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 38259-00-6 Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5279-jpgcontextbwfzdgvyfhjvb3r8mzm4mzv8aw1hz2uvanblz3xoymyvadrmlzg5mjkxnje3nzmwodyvqjuynzkuanbnfgixogzlowi1ndhhyjjlmtqzmdlinzgwndyyn2jjnzk3ztm5mdfkmdgym2vizdi4mjaxy2i1owu1mtlhnzu4mda.jpeg)
