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CAS 106058-91-7 Ethyl (R)-4-benzyloxy-3-hydroxybutyrate. molecular structure lightbox
CAS RN: 106058-91-7

Ethyl (R)-4-benzyloxy-3-hydroxybutyrate.

  • Product code: SSC-007713
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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 106058-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

106058-91-7 / ethyl 3-hydroxy-4-phenylmethoxybutanoate

DTXSID40340098 | RefChem:341584 | DTXCID60291179

Standard CAS: 106058-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106058-91-7
Multi CAS
Yes
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
SMILES
CCOC(=O)CC(COCC1=CC=CC=C1)O
InChI
InChI=1S/C13H18O4/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKey
HMHGAAZSPNXMCQ-UHFFFAOYSA-N
Synonyms
DTXSID40340098 RefChem:341584 DTXCID60291179 Ethyl (+-)-4-benzyloxy-3-hydroxybutanoate ethyl (+/-)-4-benzyloxy-3-hydroxybutanoate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.35
TPSA
55.76

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-3.1

Drug-likeness / Medicinal Chemistry

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

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