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CAS 944805-57-6 (S)-METHYL 2-((TERT-BUTOXYCARBONYL)AMINO)-3-(6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)PROPANOATE molecular structure lightbox
CAS RN: 944805-57-6

(S)-METHYL 2-((TERT-BUTOXYCARBONYL)AMINO)-3-(6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)PROPANOATE

  • Product code: SSC-209362
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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 944805-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

944805-57-6 / methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate

Standard CAS: 944805-57-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944805-57-6
Multi CAS
Yes
Molecular Formula
C15F3H19N2O4
Molecular Weight
348.320000
Exact Mass
348.129692
InChI
InChI=1S/C15H19F3N2O4/c1-14(2,3)24-13(22)20-10(12(21)23-4)7-9-5-6-11(19-8-9)15(16,17)18/h5-6,8,10H,7H2,1-4H3,(H,20,22)/t10-/m0/s1
InChIKey
RWQRAIJDKAQPPY-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.12
TPSA
77.52

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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