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CAS 145069-56-3 4-[(2,4-Dimethoxyphenyl)(Fmoc-amino)methyl]phenoxyacetic acid molecular structure lightbox
CAS RN: 145069-56-3

4-[(2,4-Dimethoxyphenyl)(Fmoc-amino)methyl]phenoxyacetic acid

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260614 1g In stock Inquiry
Batchno.20260504 25g In stock Inquiry
Batchno.20260331 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250411 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS145069-56-3
  • Purity/Analytical Methods: >99.0%
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145069-56-3 / 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid

Standard CAS: 145069-56-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145069-56-3
Multi CAS
No
Molecular Formula
C32H29NO7
Molecular Weight
539.600000
Exact Mass
539.194402
SMILES
COC1=CC(=C(C=C1)C(C2=CC=C(C=C2)OCC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC
InChI
InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
InChIKey
UPMGJEMWPQOACJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
149.17
TPSA
103.32

LogP / Solubility

WLOGP
5.8
MLOGP
5.14
XLogP3
5.8
Consensus LogP
5.58
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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