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CAS 1314713-40-0 3-[Bis[2-(methacryloyloxy)ethyl](methyl)ammonio]propane-1-sulfonate molecular structure lightbox
CAS RN: 1314713-40-0

3-[Bis[2-(methacryloyloxy)ethyl](methyl)ammonio]propane-1-sulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 100mg In stock Shanghai Inquiry
  • Product code: SSC-038420
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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 1314713-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1314713-40-0 / 3-[methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate

Standard CAS: 1314713-40-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1314713-40-0
Multi CAS
No
Molecular Formula
C16H27NO7S
Molecular Weight
377.500000
Exact Mass
377.150823
SMILES
CC(=C)C(=O)OCC[N+](C)(CCCS(=O)(=O)[O-])CCOC(=O)C(=C)C
InChI
InChI=1S/C16H27NO7S/c1-13(2)15(18)23-10-8-17(5,7-6-12-25(20,21)22)9-11-24-16(19)14(3)4/h1,3,6-12H2,2,4-5H3
InChIKey
OFRYGBGGBLFQNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
7
Molar refractivity
91.51
TPSA
109.8

LogP / Solubility

WLOGP
0.61
MLOGP
0.56
XLogP3
1.1
Consensus LogP
0.76
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-4.59

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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