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CAS 2134-90-9 3-(5-carboxy-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzoic a cid molecular structure lightbox
CAS RN: 2134-90-9

3-(5-carboxy-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzoic a cid

  • Product code: SSC-101880
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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 2134-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2134-90-9 / 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid

Standard CAS: 2134-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2134-90-9
Multi CAS
No
Molecular Formula
C16H14O8
Molecular Weight
334.280000
Exact Mass
334.068867
SMILES
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)OC)O)C(=O)O
InChI
InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)
InChIKey
QGCWGSXMGCSFDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
82.23
TPSA
133.52

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1.8
Consensus LogP
1.97
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

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

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