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CAS 13641-96-8 2-Isocyanatoethyl Acrylate (stabilized with BHT) molecular structure lightbox
CAS RN: 13641-96-8

2-Isocyanatoethyl Acrylate (stabilized with BHT)

  • Product code: SSC-045455
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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: 25g
  • Available purity: ＞97%
  • 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 13641-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

13641-96-8 / 2-isocyanatoethyl prop-2-enoate

Standard CAS: 13641-96-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13641-96-8
Multi CAS
No
Molecular Formula
C6H7NO3
Molecular Weight
141.120000
Exact Mass
141.042593
SMILES
C=CC(=O)OCCN=C=O
InChI
InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2
InChIKey
DPNXHTDWGGVXID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
34.14
TPSA
55.73

LogP / Solubility

WLOGP
0.05
MLOGP
0.04
XLogP3
1.5
Consensus LogP
0.53
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301+H331 (40%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (80%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501

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