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CAS 86129-35-3 METHYL 2-([(TERT-BUTOXY)CARBONYL]AMINO)-3-(4-FLUOROPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 86129-35-3

METHYL 2-([(TERT-BUTOXY)CARBONYL]AMINO)-3-(4-FLUOROPHENYL)PROPANOATE

  • Product code: SSC-194983
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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 86129-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

86129-35-3 / methyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 86129-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86129-35-3
Multi CAS
No
Molecular Formula
C15FH20NO4
Molecular Weight
297.320000
Exact Mass
297.137636
InChI
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)
InChIKey
CSKFYKNIJQMDLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.28
TPSA
64.63

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

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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