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CAS 21165-11-7 α-Hydroxy-2-methoxybenzeneacetic acid methyl ester molecular structure lightbox
CAS RN: 21165-11-7

α-Hydroxy-2-methoxybenzeneacetic acid methyl ester

  • Product code: SSC-101104
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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 21165-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21165-11-7 / methyl 2-hydroxy-2-(2-methoxyphenyl)acetate

Standard CAS: 21165-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21165-11-7
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
COC1=CC=CC=C1C(C(=O)OC)O
InChI
InChI=1S/C10H12O4/c1-13-8-6-4-3-5-7(8)9(11)10(12)14-2/h3-6,9,11H,1-2H3
InChIKey
KFHNZFDETCOCCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.97
TPSA
55.76

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.1
Consensus LogP
0.93
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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