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CAS 125971-95-1 tert-Butyl (4R,6R)-2-[6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate molecular structure lightbox
CAS RN: 125971-95-1

tert-Butyl (4R,6R)-2-[6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Product Availability

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7 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251230 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250924 100g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250428 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250927 25g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20251208 500g Out of stock Inquiry
Batchno.20260606 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250304 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-031357
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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: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • 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 125971-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

125971-95-1 / tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Standard CAS: 125971-95-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
125971-95-1
Multi CAS
No
Molecular Formula
C40H47FN2O5
Molecular Weight
654.800000
Exact Mass
654.346901
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1
InChIKey
NPPZOMYSGNZDKY-ROJLCIKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
23
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
187.27
TPSA
78.79

LogP / Solubility

WLOGP
9.37
MLOGP
8.3
XLogP3
7.8
Consensus LogP
8.49
Log S (ESOL)
-9.5
Class (ESOL)
Insoluble
Log S (Ali)
-11.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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