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CAS 1799611-07-6 Benzenepropanoic acid, α-(acetyloxy)-2-hydroxy-, ethyl ester, (αR)- molecular structure lightbox
CAS RN: 1799611-07-6

Benzenepropanoic acid, α-(acetyloxy)-2-hydroxy-, ethyl ester, (αR)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-080311
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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: ＞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 1799611-07-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1799611-07-6 / ethyl (2R)-2-acetyloxy-3-(2-hydroxyphenyl)propanoate

Standard CAS: 1799611-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799611-07-6
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
SMILES
CCOC(=O)[C@@H](CC1=CC=CC=C1O)OC(=O)C
InChI
InChI=1S/C13H16O5/c1-3-17-13(16)12(18-9(2)14)8-10-6-4-5-7-11(10)15/h4-7,12,15H,3,8H2,1-2H3/t12-/m1/s1
InChIKey
VVQVEFPDYMABLQ-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64
TPSA
72.83

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
2
Consensus LogP
1.56
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-3.24

Drug-likeness / Medicinal Chemistry

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

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