![CAS 58380-12-4 Propanedioic acid, 2-[(2-bromophenyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/58380-12-4.png)
CAS RN: 58380-12-4
Propanedioic acid, 2-[(2-bromophenyl)methyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250906 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINP926967
58380-12-4 / 2-[(2-bromophenyl)methyl]propanedioic acid
Basic Information
CAS
58380-12-4
Multi CAS
No
Molecular Formula
C10H9BRO4
Molecular Weight
273.080000
Exact Mass
271.968420
InChI
InChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKey
VCSBDMWPFZZEHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.61
TPSA
74.6
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
2.2
Consensus LogP
1.85
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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