CAS RN: 85418-23-1
(S)-4-Benzyloxy-1,3-butanediol
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.20250723 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTB2902
- Purity/Analytical Methods: >96.0%(GC)
85418-23-1 / (3R)-4-phenylmethoxybutane-1,3-diol
Basic Information
CAS
85418-23-1
Multi CAS
Yes
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
InChI
InChI=1S/C11H16O3/c12-7-6-11(13)9-14-8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-/m1/s1
InChIKey
ZVVBUAFZGGHYAO-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.81
TPSA
49.69
LogP / Solubility
WLOGP
0.95
MLOGP
0.83
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
