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CAS 152699-63-3 DIBENZYL 5-AMINOISOPHTHALATE molecular structure lightbox
CAS RN: 152699-63-3

DIBENZYL 5-AMINOISOPHTHALATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250830 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS152699-63-3
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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: 0.25g, 1g, 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 152699-63-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g 95%+ 0 Out of Stock Shenzhen Inquiry
1g 95%+ 0 Out of Stock Shanghai Inquiry
5g 95%+ 0 Out of Stock Beijing Inquiry

152699-63-3 / dibenzyl 5-aminobenzene-1,3-dicarboxylate

Standard CAS: 152699-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152699-63-3
Multi CAS
No
Molecular Formula
C22H19NO4
Molecular Weight
361.400000
Exact Mass
361.131408
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC(=CC(=C2)N)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H19NO4/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2
InChIKey
VDJWRMQQXQBYIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.98
TPSA
78.62

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.9
Consensus LogP
3.8
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1

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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