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CAS 129749-43-5 5-[bis(3-carboxy-4-hydroxy-5-methyl-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid molecular structure lightbox
CAS RN: 129749-43-5

5-[bis(3-carboxy-4-hydroxy-5-methyl-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid

  • Product code: SSC-036596
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 129749-43-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 5 In Stock Shenzhen Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Beijing Inquiry

129749-43-5 / 5-[bis(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

Standard CAS: 129749-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129749-43-5
Multi CAS
No
Molecular Formula
C25H22O9
Molecular Weight
466.400000
Exact Mass
466.126382
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C(C2=CC(=C(C(=C2)C)O)C(=O)O)C3=CC(=C(C(=C3)C)O)C(=O)O
InChI
InChI=1S/C25H22O9/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34/h4-9,19,26-28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)
InChIKey
PLBNGKSYVOQQDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
120.35
TPSA
172.59

LogP / Solubility

WLOGP
4
MLOGP
3.56
XLogP3
5.6
Consensus LogP
4.39
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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