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CAS 5653-46-3 2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 5653-46-3

2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID

  • Product code: SSC-164525
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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 5653-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

5653-46-3 / 2-hydroxy-3,4-dimethoxybenzoic acid

Standard CAS: 5653-46-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5653-46-3
Multi CAS
Yes
Molecular Formula
C9H10O5
Molecular Weight
198.170000
Exact Mass
198.052823
InChI
InChI=1S/C9H10O5/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4,10H,1-2H3,(H,11,12)
InChIKey
CJFQIVAOBBTJCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.17
TPSA
75.99

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
1.9
Consensus LogP
1.33
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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