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 | Hong Kong | Inquiry |
637008-54-9 / 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Basic Information
CAS
637008-54-9
Multi CAS
Yes
Molecular Formula
BC9H16O4Rn
Molecular Weight
282.130000
Exact Mass
281.026270
InChI
InChI=1S/C9H16BrNO4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKey
MNLNTCJWJBWEJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.2
TPSA
75.63
LogP / Solubility
WLOGP
1.75
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
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
2
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