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CAS 1951439-32-9 Cis-Benzyl 5-(Hydroxymethyl)-2-(Trifluoromethyl)Piperidine-1-Carboxylate(WX641185) molecular structure lightbox
CAS RN: 1951439-32-9

Cis-Benzyl 5-(Hydroxymethyl)-2-(Trifluoromethyl)Piperidine-1-Carboxylate(WX641185)

  • Product code: SSC-092033
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1951439-32-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1951439-32-9 / benzyl (2R,5R)-5-(hydroxymethyl)-2-(trifluoromethyl)piperidine-1-carboxylate

Standard CAS: 1951439-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951439-32-9
Multi CAS
No
Molecular Formula
C15H18F3NO3
Molecular Weight
317.300000
Exact Mass
317.123878
SMILES
C1C[C@@H](N(C[C@@H]1CO)C(=O)OCC2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C15H18F3NO3/c16-15(17,18)13-7-6-12(9-20)8-19(13)14(21)22-10-11-4-2-1-3-5-11/h1-5,12-13,20H,6-10H2/t12-,13-/m1/s1
InChIKey
NCKZYIHLZZGRGW-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.99
TPSA
49.77

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.56

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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