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CAS 142995-31-1 BOC-L-3-Trifluoromethylphe molecular structure lightbox
CAS RN: 142995-31-1

BOC-L-3-Trifluoromethylphe

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250514 1g In stock Inquiry
Batchno.20250619 5g In stock Inquiry
  • Product code: SSC-054314
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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: 5g
  • 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 142995-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

142995-31-1 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 142995-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142995-31-1
Multi CAS
No
Molecular Formula
C15H18F3NO4
Molecular Weight
333.300000
Exact Mass
333.118793
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey
SHMWDGGGZHFFRC-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.94
TPSA
75.63

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-2.46

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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