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 | Shenzhen | Inquiry |
72744-56-0 / 5-bromo-1,3-benzodioxole-4-carboxylic acid
Basic Information
CAS
72744-56-0
Multi CAS
No
Molecular Formula
C8H5BRO4
Molecular Weight
245.030000
Exact Mass
243.937120
InChI
InChI=1S/C8H5BrO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
InChIKey
HDNXEXSQANVCKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.22
TPSA
55.76
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.88
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
-
-
(S)-Methyl 2-aMino-3-(3-Methoxyphenyl)propanoate hydrochloride
- CAS RN: 72747-20-7
- Product Code: starshine_CAS72747-20-7
- Purity/Analytical method: >99.0%
-
-
-
ADOGEN 464
- CAS RN: 72749-59-8
- Product Code: starshine_CAS72749-59-8
- Purity/Analytical method: >99.0%
-
