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CAS 162919-37-1 (S)-3-(4′-BENZYLOXYPHENYL)-2-HYDROXY-PROPIONIC ACID molecular structure lightbox
CAS RN: 162919-37-1

(S)-3-(4′-BENZYLOXYPHENYL)-2-HYDROXY-PROPIONIC ACID

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250501 1g In stock Shanghai Inquiry
Batchno.20260310 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS162919-37-1
  • Purity/Analytical Methods: >99.0%
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162919-37-1 / (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoic acid

Standard CAS: 162919-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162919-37-1
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)O
InChI
InChI=1S/C16H16O4/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H,18,19)/t15-/m0/s1
InChIKey
RADJEIZOJZINJB-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.56
TPSA
66.76

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.28
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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