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CAS 121303-76-2 ETHYL 3-METHYLAMINO-4,4,4-TRIFLUOROCROTONATE molecular structure lightbox
CAS RN: 121303-76-2

ETHYL 3-METHYLAMINO-4,4,4-TRIFLUOROCROTONATE

  • Product code: SSC-023189
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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: ≥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 121303-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

121303-76-2 / ethyl 4,4,4-trifluoro-3-(methylamino)but-2-enoate

2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester | RefChem:85998 | 2-Butenoic acid, 4, 4, 4-trifluoro-3-(methylamino)-, ethyl ester

Standard CAS: 121303-76-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121303-76-2
Multi CAS
Yes
Molecular Formula
C7H10F3NO2
Molecular Weight
197.150000
Exact Mass
197.066363
SMILES
CCOC(=O)C=C(C(F)(F)F)NC
InChI
InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3
InChIKey
NDCZMOSQVJGZCK-UHFFFAOYSA-N
Synonyms
2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester RefChem:85998 2-Butenoic acid, 4, 4, 4-trifluoro-3-(methylamino)-, ethyl ester 601-768-5 Ethyl 3-methylamino-4,4,4-trifluorocrotonate

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.83
TPSA
38.33

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
2.2
Consensus LogP
1.5
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.06

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 Irritant
Signal
Danger
GHS Hazard Statements
H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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