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CAS 2065147-70-6 (S)-(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)(2,3,4-trifluorophenyl)methanone HCL molecular structure lightbox
CAS RN: 2065147-70-6

(S)-(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)(2,3,4-trifluorophenyl)methanone HCL

  • Product code: SSC-097307
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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 2065147-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2065147-70-6 / [3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride

Standard CAS: 2065147-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2065147-70-6
Multi CAS
No
Molecular Formula
C15H18ClF3N2O2
Molecular Weight
350.760000
Exact Mass
350.100890
SMILES
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)F)O.Cl
InChI
InChI=1S/C15H17F3N2O2.ClH/c16-10-5-4-9(12(17)13(10)18)14(21)20-7-15(22,8-20)11-3-1-2-6-19-11;/h4-5,11,19,22H,1-3,6-8H2;1H/t11-;/m0./s1
InChIKey
IIOWVEOHMXUBOY-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.06
TPSA
52.57

LogP / Solubility

WLOGP
1.85
MLOGP
1.65
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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