CAS RN: 218608-77-6
(R)-3-(P-BENZYLOXYPHENYL)-BETA-ALANINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260125 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS218608-77-6
- Purity/Analytical Methods: >99.0%
218608-77-6 / (3R)-3-amino-3-(4-phenylmethoxyphenyl)propanoic acid
Basic Information
CAS
218608-77-6
Multi CAS
No
Molecular Formula
C16H17NO3
Molecular Weight
271.310000
Exact Mass
271.120843
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H](CC(=O)O)N
InChI
InChI=1S/C16H17NO3/c17-15(10-16(18)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m1/s1
InChIKey
VODMAXQPPKRFPS-OAHLLOKOSA-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
76.4
TPSA
72.55
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
0.1
Consensus LogP
1.75
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
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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