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CAS 2068138-20-3 bis(trifluoroacetic acid) molecular structure lightbox
CAS RN: 2068138-20-3

bis(trifluoroacetic acid)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-097409
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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: 0.25g
  • 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 2068138-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2068138-20-3 / (1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptane;bis(2,2,2-trifluoroacetic acid)

Standard CAS: 2068138-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2068138-20-3
Multi CAS
No
Molecular Formula
C10H14F6N2O4
Molecular Weight
340.220000
Exact Mass
340.085776
SMILES
CN1C[C@H]2[C@@H]1CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H12N2.2C2HF3O2/c1-8-4-5-2-7-3-6(5)8;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7)/t5-,6-;;/m0../s1
InChIKey
RVYFZXHWFYQQDK-USPAICOZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.16
TPSA
89.87

LogP / Solubility

WLOGP
0.79
MLOGP
0.71
XLogP3
0.79
Consensus LogP
0.76
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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