CAS RN: 100048-86-0
2-(Bromomethyl)-2-butylhexanoic acid
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.20251027 | 1g / 5g / 10g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-000202
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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
100048-86-0 / 2-(bromomethyl)-2-butylhexanoic acid
2-(Bromomethyl)-2-butylhexanoic acid | 100048-86-0 | MFCD18206921
Basic Information
CAS
100048-86-0
Multi CAS
No
Molecular Formula
C11H21BrO2
Molecular Weight
265.190000
Exact Mass
264.072490
SMILES
CCCCC(CCCC)(CBr)C(=O)O
InChI
InChI=1S/C11H21BrO2/c1-3-5-7-11(9-12,10(13)14)8-6-4-2/h3-9H2,1-2H3,(H,13,14)
InChIKey
OBRLODQYQTZCSP-UHFFFAOYSA-N
Synonyms
2-(Bromomethyl)-2-butylhexanoic acid
100048-86-0
MFCD18206921
Hexanoic acid, 2-(bromomethyl)-2-butyl-
2-Bromomethyl-2-n-butyl hexanoic acid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.91
TPSA
37.3
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
4.3
Consensus LogP
3.84
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
