![CAS 306937-12-2 Benzoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/306937-12-2(2).gif)
CAS RN: 306937-12-2
Benzoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy- (9CI)
- Product code: SSC-135596
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
306937-12-2 / 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Basic Information
CAS
306937-12-2
Multi CAS
Yes
Molecular Formula
C13H17NO5
Molecular Weight
267.280000
Exact Mass
267.110673
InChI
InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-7-8(11(15)16)5-6-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
HJRQIHYNWZEWHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.81
TPSA
84.86
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2
Consensus LogP
2.39
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
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 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)
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