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CAS 1909335-95-0 1,3′-Biazetidine bis(trifluoroacetate) molecular structure lightbox
CAS RN: 1909335-95-0

1,3′-Biazetidine bis(trifluoroacetate)

  • Product code: SSC-089475
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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 1909335-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1909335-95-0 / 1-(azetidin-3-yl)azetidine;bis(2,2,2-trifluoroacetic acid)

Standard CAS: 1909335-95-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1909335-95-0
Multi CAS
No
Molecular Formula
C10H14F6N2O4
Molecular Weight
340.220000
Exact Mass
340.085776
SMILES
C1CN(C1)C2CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H12N2.2C2HF3O2/c1-2-8(3-1)6-4-7-5-6;2*3-2(4,5)1(6)7/h6-7H,1-5H2;2*(H,6,7)
InChIKey
YIAHMWBONZOCGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.23
TPSA
89.87

LogP / Solubility

WLOGP
0.93
MLOGP
0.84
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.76
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)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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