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CAS 1261559-90-3 Methyl 2-(2-Cyano-4-hydroxyphenyl)acetate molecular structure lightbox
CAS RN: 1261559-90-3

Methyl 2-(2-Cyano-4-hydroxyphenyl)acetate

  • Product code: SSC-032611
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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: 0.25g, 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 1261559-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1261559-90-3 / methyl 2-(2-cyano-4-hydroxyphenyl)acetate

Standard CAS: 1261559-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261559-90-3
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
SMILES
COC(=O)CC1=C(C=C(C=C1)O)C#N
InChI
InChI=1S/C10H9NO3/c1-14-10(13)5-7-2-3-9(12)4-8(7)6-11/h2-4,12H,5H2,1H3
InChIKey
AAAHTWQJGFZKFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.54
TPSA
70.32

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-3.19

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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