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CAS 31770-76-0 3-(4-Hydroxyphenyl)propionic acid benzyl ester molecular structure lightbox
CAS RN: 31770-76-0

3-(4-Hydroxyphenyl)propionic acid benzyl ester

  • Product code: SSC-137190
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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 31770-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

31770-76-0 / benzyl 3-(4-hydroxyphenyl)propanoate

Standard CAS: 31770-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31770-76-0
Multi CAS
No
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
InChI
InChI=1S/C16H16O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-7,9-10,17H,8,11-12H2
InChIKey
QOXWTUFCSBOGAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.67
TPSA
46.53

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.1
Consensus LogP
2.96
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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