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CAS 100-31-2 4,4′-Stilbenedicarboxylic Acid molecular structure lightbox
CAS RN: 100-31-2

4,4′-Stilbenedicarboxylic Acid

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100g Out of stock Inquiry
Batchno.20251209 10g In stock Shanghai Inquiry
Batchno.20260501 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260117 25g In stock Shanghai, Shenzhen Inquiry
  • Product code: SSC-000012
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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: 100g
  • 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 100-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

100-31-2 / 4-[(E)-2-(4-carboxyphenyl)ethenyl]benzoic acid

RefChem:96305 | 4,4'-Stilbenedicarboxylic acid | 133005-88-6

Standard CAS: 100-31-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100-31-2
Multi CAS
Yes
Molecular Formula
C16H12O4
Molecular Weight
268.260000
Exact Mass
268.073559
SMILES
C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b2-1+
InChIKey
SBBQDUFLZGOASY-OWOJBTEDSA-N
Synonyms
RefChem:96305 4,4'-Stilbenedicarboxylic acid 133005-88-6 4,4'-(Ethene-1,2-diyl)dibenzoic acid 4,4-Stilbenedicarboxylic Acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.73
TPSA
74.6

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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