CAS RN: 1329170-75-3
Benzoic acid, 4-bromo-3-formyl-, 1,1-dimethylethyl ester
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.20260328 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1329170-75-3
- Purity/Analytical Methods: >99.0%
1329170-75-3 / tert-butyl 4-bromo-3-formylbenzoate
Basic Information
CAS
1329170-75-3
Multi CAS
No
Molecular Formula
C12H13BrO3
Molecular Weight
285.130000
Exact Mass
284.004810
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)Br)C=O
InChI
InChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)8-4-5-10(13)9(6-8)7-14/h4-7H,1-3H3
InChIKey
FSYXQDFLVYJNID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
64.7
TPSA
43.37
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-2.18
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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