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CAS 15492-47-4 ND(TMHD)3 molecular structure lightbox
CAS RN: 15492-47-4

ND(TMHD)3

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20250616 1g Out of stock Inquiry
  • Product code: starshine_CAS15492-47-4
  • Purity/Analytical Methods: >99.0%
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15492-47-4 / tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);neodymium

Standard CAS: 15492-47-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15492-47-4
Multi CAS
No
Molecular Formula
C33H60NdO6
Molecular Weight
697.100000
Exact Mass
694.346720
SMILES
CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.[Nd]
InChI
InChI=1S/3C11H20O2.Nd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;
InChIKey
WCCMEVRVLBRPNG-LWTKGLMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
163.89
TPSA
111.9

LogP / Solubility

WLOGP
9.27
MLOGP
8.22
XLogP3
9.27
Consensus LogP
8.92
Log S (ESOL)
-9.8
Class (ESOL)
Insoluble
Log S (Ali)
-11.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (90.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (90.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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