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CAS 113402-33-8 Benzoic acid,4,4′,4”-methylidynetris- molecular structure lightbox
CAS RN: 113402-33-8

Benzoic acid,4,4′,4”-methylidynetris-

  • Product code: SSC-013530
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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 113402-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113402-33-8 / 4-[bis(4-carboxyphenyl)methyl]benzoic acid

4,4',4''-Methanetriyltribenzoic acid | 4-[bis(4-carboxyphenyl)methyl]benzoic Acid | SCHEMBL900831

Standard CAS: 113402-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113402-33-8
Multi CAS
No
Molecular Formula
C22H16O6
Molecular Weight
376.400000
Exact Mass
376.094688
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H16O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19H,(H,23,24)(H,25,26)(H,27,28)
InChIKey
DGGCITJUDWMCHY-UHFFFAOYSA-N
Synonyms
4,4',4''-Methanetriyltribenzoic acid 4-[bis(4-carboxyphenyl)methyl]benzoic Acid SCHEMBL900831 CS-0379203 F76221

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
101.15
TPSA
111.9

LogP / Solubility

WLOGP
3.96
MLOGP
3.51
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

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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