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CAS 1095957-23-5 [11-[(2-Bromo-2-methylpropanoyl)oxy]undecyl]phosphonic Acid molecular structure lightbox
CAS RN: 1095957-23-5

[11-[(2-Bromo-2-methylpropanoyl)oxy]undecyl]phosphonic Acid

  • Product code: SSC-010970
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1095957-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1095957-23-5 / 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid

[11-[(2-Bromo-2-methylpropanoyl)oxy]undecyl]phosphonic Acid | (11-((2-Bromo-2-methylpropanoyl)oxy)undecyl)phosphonic Acid | RefChem:392517

Standard CAS: 1095957-23-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1095957-23-5
Multi CAS
Yes
Molecular Formula
C15H30BrO5P
Molecular Weight
401.270000
Exact Mass
400.101420
SMILES
CC(C)(C(=O)OCCCCCCCCCCCP(=O)(O)O)Br
InChI
InChI=1S/C15H30BrO5P/c1-15(2,16)14(17)21-12-10-8-6-4-3-5-7-9-11-13-22(18,19)20/h3-13H2,1-2H3,(H2,18,19,20)
InChIKey
SBFNQWAMVLRANY-UHFFFAOYSA-N
Synonyms
[11-[(2-Bromo-2-methylpropanoyl)oxy]undecyl]phosphonic Acid (11-((2-Bromo-2-methylpropanoyl)oxy)undecyl)phosphonic Acid RefChem:392517 878-420-6 11-(2-Bromoisobutyrate)-undecyl-1-phosphonic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.93
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.43
TPSA
83.83

LogP / Solubility

WLOGP
4.39
MLOGP
3.89
XLogP3
3.8
Consensus LogP
4.03
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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 (50%): 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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