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CAS 1173285-13-6 1,3,5-Tris(3,5-dicarboxyphenylethynyl)benzene molecular structure lightbox
CAS RN: 1173285-13-6

1,3,5-Tris(3,5-dicarboxyphenylethynyl)benzene

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260505 100mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260430 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250514 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: SSC-017193
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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: 1g
  • 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 1173285-13-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1173285-13-6 / 5-[2-[3,5-bis[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic acid

5,5',5''-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))triisophthalic acid | 1,3,5-Tris(3,5-dicarboxyphenylethynyl)benzene | MFCD31697645

Standard CAS: 1173285-13-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173285-13-6
Multi CAS
No
Molecular Formula
C36H18O12
Molecular Weight
642.500000
Exact Mass
642.079826
SMILES
C1=C(C=C(C=C1C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O)C#CC3=CC(=CC(=C3)C(=O)O)C(=O)O)C#CC4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C36H18O12/c37-31(38)25-10-22(11-26(16-25)32(39)40)4-1-19-7-20(2-5-23-12-27(33(41)42)17-28(13-23)34(43)44)9-21(8-19)3-6-24-14-29(35(45)46)18-30(15-24)36(47)48/h7-18H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
WTVGQYZERGWQAK-UHFFFAOYSA-N
Synonyms
5,5',5''-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))triisophthalic acid 1,3,5-Tris(3,5-dicarboxyphenylethynyl)benzene MFCD31697645 H6BTE 5-[2-[3,5-bis[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
165.46
TPSA
223.8

LogP / Solubility

WLOGP
4.08
MLOGP
3.64
XLogP3
5.1
Consensus LogP
4.27
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501

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