CAS RN: 1644575-06-3
10-Bromodecanoic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-071900
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1644575-06-3 / tert-butyl 10-bromodecanoate
Basic Information
CAS
1644575-06-3
Multi CAS
No
Molecular Formula
C14H27BrO2
Molecular Weight
307.270000
Exact Mass
306.119440
SMILES
CC(C)(C)OC(=O)CCCCCCCCCBr
InChI
InChI=1S/C14H27BrO2/c1-14(2,3)17-13(16)11-9-7-5-4-6-8-10-12-15/h4-12H2,1-3H3
InChIKey
QQLXPUHVMNANLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.93
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
76.58
TPSA
26.3
LogP / Solubility
WLOGP
4.84
MLOGP
4.28
XLogP3
5
Consensus LogP
4.71
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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