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CAS 61874-04-2 4-HYDROXY-3-CARBOXALDEHYDEACETIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 61874-04-2

4-HYDROXY-3-CARBOXALDEHYDEACETIC ACID METHYL ESTER

  • Product code: SSC-170843
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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: ＞97%
  • 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 61874-04-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

61874-04-2 / methyl 2-(3-formyl-4-hydroxyphenyl)acetate

Standard CAS: 61874-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61874-04-2
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,6,12H,5H2,1H3
InChIKey
NUMJEIDLAXIVPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.21
TPSA
63.6

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
1.4
Consensus LogP
1.04
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-3.25

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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