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CAS 1205550-99-7 (E)-2-[2-[2-[5-[4-[tert-butoxycarbonyl[methyl]amino]styryl]pyridine-2-yloxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 1205550-99-7

(E)-2-[2-[2-[5-[4-[tert-butoxycarbonyl[methyl]amino]styryl]pyridine-2-yloxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

  • Product code: SSC-021572
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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, 5g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1205550-99-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1205550-99-7 / 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

Deflouro-(p-tolylsulfonyloxy)-N-boc-florbetapir | UGK102X7LM | Florbetapir F-18 starting material

Standard CAS: 1205550-99-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1205550-99-7
Multi CAS
Yes
Molecular Formula
C32H40N2O8S
Molecular Weight
612.700000
Exact Mass
612.250537
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOC2=NC=C(C=C2)/C=C/C3=CC=C(C=C3)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3/b9-8+
InChIKey
MDBUGPWBKWJULZ-CMDGGOBGSA-N
Synonyms
Deflouro-(p-tolylsulfonyloxy)-N-boc-florbetapir UGK102X7LM Florbetapir F-18 starting material UNII-UGK102X7LM Carbamic acid, N-methyl-N-(4-((1E)-2-(6-(2-(2-(2-(((4-methylphenyl)sulfonyl)oxy)ethoxy)ethoxy)ethoxy)-3-pyridinyl)ethenyl)phenyl)-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
9
Molar refractivity
165.69
TPSA
113.49

LogP / Solubility

WLOGP
5.75
MLOGP
5.11
XLogP3
5.2
Consensus LogP
5.35
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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