![CAS 306937-20-2 Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/306937-20-2(2).gif)
CAS RN: 306937-20-2
Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)
- Product code: SSC-135598
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
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
306937-20-2 / 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Basic Information
CAS
306937-20-2
Multi CAS
Yes
Molecular Formula
BC12H14O4Rn
Molecular Weight
316.150000
Exact Mass
315.010620
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
XRMSYCMCKRUWJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.96
TPSA
75.63
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 306953-58-2 4-[[(4-Phenyl-1-piperazinyl)imino]methyl]-1,3-benzenediol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/306953-58-2(2).gif)
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