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CAS 250611-13-3 (1R,2R)-(-)-[1,2-CYCLOHEXANEDIAMINO-N N’-BIS(3,5-DI-T-BUTYLSALICYLIDENE)]ALUMINUM (III) CHLORIDE molecular structure lightbox
CAS RN: 250611-13-3

(1R,2R)-(-)-[1,2-CYCLOHEXANEDIAMINO-N N’-BIS(3,5-DI-T-BUTYLSALICYLIDENE)]ALUMINUM (III) CHLORIDE

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250921 250mg / 1g / 5g Confirm by inquiry Shandong 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250305 100mg In stock Shanghai, Wuhan Inquiry
Batchno.20260518 1g In stock Shanghai Inquiry
Batchno.20250407 250mg In stock Shanghai Inquiry
Batchno.20250516 25g Out of stock Inquiry
Batchno.20260120 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS250611-13-3
  • Purity/Analytical Methods: >99.0%
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250611-13-3 / aluminum;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;chloride

Standard CAS: 250611-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250611-13-3
Multi CAS
No
Molecular Formula
C36H52AlClN2O2
Molecular Weight
607.200000
Exact Mass
606.353270
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[O-])C=N[C@@H]2CCCC[C@H]2N=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)[O-].[Al+3].[Cl-]
InChI
InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;1H/q;+3;/p-3/t29-,30-;;/m1../s1
InChIKey
KGVBCKDZFMLRMA-SEILFYAJSA-K

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
173.56
TPSA
70.84

LogP / Solubility

WLOGP
4.5
MLOGP
4.01
XLogP3
4.5
Consensus LogP
4.34
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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