![CAS 87657-77-0 Benzenepentanol, α-[2-(4-hydroxy-3-methoxyphenyl)ethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87657-77-0.gif)
CAS RN: 87657-77-0
Benzenepentanol, α-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS87657-77-0
- Purity/Analytical Methods: >99.0%
87657-77-0 / 4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol
Basic Information
CAS
87657-77-0
Multi CAS
No
Molecular Formula
C20H26O3
Molecular Weight
314.400000
Exact Mass
314.188195
InChI
InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3
InChIKey
DHUCMVAZNHOIPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.98
TPSA
49.69
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
-
-
-
(2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
- CAS RN: 87667-59-2
- Product Code: SSC-197863
