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CAS 167777-26-6 Benzoic acid,4,4′-(21H,23H-porphine-5,15-diyl)bis- molecular structure lightbox
CAS RN: 167777-26-6

Benzoic acid,4,4′-(21H,23H-porphine-5,15-diyl)bis-

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251115 100mg In stock Shanghai Inquiry
Batchno.20251007 1g In stock Shanghai Inquiry
Batchno.20250707 250mg In stock Shanghai Inquiry
  • Product code: SSC-073175
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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
  • 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 167777-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

167777-26-6 / 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

Standard CAS: 167777-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167777-26-6
Multi CAS
No
Molecular Formula
C34H22N4O4
Molecular Weight
550.600000
Exact Mass
550.164105
SMILES
C1=CC(=CC=C1C2=C3C=CC(=CC4=NC(=C(C5=CC=C(N5)C=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C=C4)N3)C(=O)O
InChI
InChI=1S/C34H22N4O4/c39-33(40)21-5-1-19(2-6-21)31-27-13-9-23(35-27)17-25-11-15-29(37-25)32(20-3-7-22(8-4-20)34(41)42)30-16-12-26(38-30)18-24-10-14-28(31)36-24/h1-18,35,38H,(H,39,40)(H,41,42)
InChIKey
OOYXLNVJLNMZQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
32
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
163.65
TPSA
131.96

LogP / Solubility

WLOGP
7.39
MLOGP
6.54
XLogP3
6.2
Consensus LogP
6.71
Log S (ESOL)
-8.21
Class (ESOL)
Insoluble
Log S (Ali)
-9.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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