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CAS 1051923-93-3 DICHLORO(CHLORO-TERT-BUTYLCYCLOHEXYLPHOSPHINE) PALLADIUM (II) DIMER molecular structure lightbox
CAS RN: 1051923-93-3

DICHLORO(CHLORO-TERT-BUTYLCYCLOHEXYLPHOSPHINE) PALLADIUM (II) DIMER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1051923-93-3
  • Purity/Analytical Methods: >99.0%
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1051923-93-3 / bis(4-O-[1-(4-acetyloxy-2,3,5-trimethylphenoxy)-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl but-2-enedioate);4-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl but-2-enedioate

4-O-[1-(4-acetyloxy-2,3,5-trimethylphenoxy)-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl (E)-but-2-enedioate;4-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl (Z)-but-2-enedioate

Standard CAS: 1051923-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1051923-93-3
Multi CAS
No
Molecular Formula
C70H101N3O20
Molecular Weight
1304.600000
Exact Mass
1303.697843
SMILES
CCOC(=O)C=CC(=O)OC(CNC(C)C)COC1=CC=C(C=C1)CCOCC2CC2.CCOC(=O)C=CC(=O)OC(CNC(C)C)COC1=C(C(=C(C(=C1)C)OC(=O)C)C)C.CCOC(=O)C=CC(=O)OC(CNC(C)C)COC1=C(C(=C(C(=C1)C)OC(=O)C)C)C
InChI
InChI=1S/C24H35NO6.2C23H33NO7/c1-4-29-23(26)11-12-24(27)31-22(15-25-18(2)3)17-30-21-9-7-19(8-10-21)13-14-28-16-20-5-6-20;2*1-8-28-21(26)9-10-22(27)31-19(12-24-14(2)3)13-29-20-11-15(4)23(30-18(7)25)17(6)16(20)5/h7-12,18,20,22,25H,4-6,13-17H2,1-3H3;2*9-11,14,19,24H,8,12-13H2,1-7H3
InChIKey
VWDHVEPGTYPURW-UHFFFAOYSA-N
Synonyms
4-O-[1-(4-acetyloxy-2,3,5-trimethylphenoxy)-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl (E)-but-2-enedioate;4-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 1-O-ethyl (Z)-but-2-enedioate

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
18
Fraction Csp3
0.54
Rotatable bonds
37
H-bond acceptors
23
H-bond donors
3
Molar refractivity
350.47
TPSA
283.41

LogP / Solubility

WLOGP
8.95
MLOGP
8.01
XLogP3
8.95
Consensus LogP
8.64
Log S (ESOL)
-11.27
Class (ESOL)
Insoluble
Log S (Ali)
-16.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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