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 | Beijing | Inquiry |
1257665-14-7 / 4-bromo-N-tert-butyl-2-methoxybenzamide
Basic Information
CAS
1257665-14-7
Multi CAS
No
Molecular Formula
C12H16BrNO2
Molecular Weight
286.160000
Exact Mass
285.036440
SMILES
CC(C)(C)NC(=O)C1=C(C=C(C=C1)Br)OC
InChI
InChI=1S/C12H16BrNO2/c1-12(2,3)14-11(15)9-6-5-8(13)7-10(9)16-4/h5-7H,1-4H3,(H,14,15)
InChIKey
VAKOMRBUUFURNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.91
TPSA
38.33
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
3.4
Consensus LogP
3.01
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
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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