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CAS 1213132-66-1 METHYL (2R)-2-AMINO-3-(2,4,5-TRIFLUOROPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 1213132-66-1

METHYL (2R)-2-AMINO-3-(2,4,5-TRIFLUOROPHENYL)PROPANOATE

  • Product code: SSC-023253
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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 1213132-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1213132-66-1 / methyl 2-amino-3-(2,4,5-trifluorophenyl)propanoate

methyl (2R)-2-amino-3-(2,4,5-trifluorophenyl)propanoate | SCHEMBL13005317 | Methyl (R)-2-amino-3-(2,4,5-trifluorophenyl)propanoate

Standard CAS: 1213132-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213132-66-1
Multi CAS
Yes
Molecular Formula
C10H10F3NO2
Molecular Weight
233.190000
Exact Mass
233.066363
SMILES
COC(=O)C(CC1=CC(=C(C=C1F)F)F)N
InChI
InChI=1S/C10H10F3NO2/c1-16-10(15)9(14)3-5-2-7(12)8(13)4-6(5)11/h2,4,9H,3,14H2,1H3
InChIKey
GXZNDTIDZSRMNE-UHFFFAOYSA-N
Synonyms
methyl (2R)-2-amino-3-(2,4,5-trifluorophenyl)propanoate SCHEMBL13005317 Methyl (R)-2-amino-3-(2,4,5-trifluorophenyl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.01
TPSA
52.32

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
1.5
Consensus LogP
1.22
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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