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CAS 1268725-95-6 (S)-2-((2-(hydroxydiphenylmethyl)pyrrolidin-1-yl)methyl)-6-(trifluoromethyl)phenol molecular structure lightbox
CAS RN: 1268725-95-6

(S)-2-((2-(hydroxydiphenylmethyl)pyrrolidin-1-yl)methyl)-6-(trifluoromethyl)phenol

  • Product code: SSC-034141
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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: 0.05g, 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 1268725-95-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 2 In Stock Shanghai Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry

1268725-95-6 / 2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol

Standard CAS: 1268725-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268725-95-6
Multi CAS
No
Molecular Formula
C25H24F3NO2
Molecular Weight
427.500000
Exact Mass
427.175913
SMILES
C1C[C@H](N(C1)CC2=C(C(=CC=C2)C(F)(F)F)O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C25H24F3NO2/c26-25(27,28)21-14-7-9-18(23(21)30)17-29-16-8-15-22(29)24(31,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-7,9-14,22,30-31H,8,15-17H2/t22-/m0/s1
InChIKey
PXTJYUCVGRMOBC-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
112.42
TPSA
43.7

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
5.2
Consensus LogP
5.07
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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