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CAS 2451-84-5 Dibenzyl Adipate molecular structure lightbox
CAS RN: 2451-84-5

Dibenzyl Adipate

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260625 1g / 5g / 25g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250605 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250323 25g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20251105 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: ICTA0618
  • Purity/Analytical Methods: >95.0%(GC)
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2451-84-5 / dibenzyl hexanedioate

Standard CAS: 2451-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2451-84-5
Multi CAS
No
Molecular Formula
C20H22O4
Molecular Weight
326.400000
Exact Mass
326.151809
SMILES
C1=CC=C(C=C1)COC(=O)CCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKey
AEUORZZHALJMBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
90.94
TPSA
52.6

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
3.6
Consensus LogP
3.73
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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