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CAS 4358-87-6 Methyl DL-Mandelate molecular structure lightbox
CAS RN: 4358-87-6

Methyl DL-Mandelate

  • Product code: SSC-151730
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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: 100g
  • 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 4358-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

4358-87-6 / methyl 2-hydroxy-2-phenylacetate

Standard CAS: 4358-87-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4358-87-6
Multi CAS
Yes
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKey
ITATYELQCJRCCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.42
TPSA
46.53

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-3.1

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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