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CAS 24589-98-8 METHYL 4-FORMYL-3-HYDROXYBENZOATE molecular structure lightbox
CAS RN: 24589-98-8

METHYL 4-FORMYL-3-HYDROXYBENZOATE

  • Product code: SSC-119385
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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: 5g
  • 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 24589-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

24589-98-8 / methyl 4-formyl-3-hydroxybenzoate

Standard CAS: 24589-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24589-98-8
Multi CAS
No
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
SMILES
COC(=O)C1=CC(=C(C=C1)C=O)O
InChI
InChI=1S/C9H8O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-5,11H,1H3
InChIKey
OMCTZIDLDSYPOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.83
TPSA
63.6

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
1.4
Consensus LogP
1.09
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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