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CAS 245652-81-7 Bis(cis-3,3,5-trimethylcyclohexyl) Phthalate molecular structure lightbox
CAS RN: 245652-81-7

Bis(cis-3,3,5-trimethylcyclohexyl) Phthalate

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250430 1g In stock Shanghai, Shandong Inquiry
Batchno.20250911 5g In stock Shanghai Inquiry
  • Product code: SSC-119330
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 245652-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Beijing Inquiry

245652-81-7 / bis(3,3,5-trimethylcyclohexyl) benzene-1,2-dicarboxylate

Standard CAS: 245652-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
245652-81-7
Multi CAS
No
Molecular Formula
C26H38O4
Molecular Weight
414.600000
Exact Mass
414.277010
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2C(=O)OC3CC(CC(C3)(C)C)C
InChI
InChI=1S/C26H38O4/c1-17-11-19(15-25(3,4)13-17)29-23(27)21-9-7-8-10-22(21)24(28)30-20-12-18(2)14-26(5,6)16-20/h7-10,17-20H,11-16H2,1-6H3
InChIKey
ATHBXDPWCKSOLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
118.44
TPSA
52.6

LogP / Solubility

WLOGP
6.43
MLOGP
5.68
XLogP3
7.8
Consensus LogP
6.64
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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