CAS RN: 676465-94-4
1,3-Bis(3-hydroxy-3-pentyl)benzene
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.20250305 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTB3436
- Purity/Analytical Methods: >90.0%(GC)
676465-94-4 / 3-[3-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol
Basic Information
CAS
676465-94-4
Multi CAS
No
Molecular Formula
C16H26O2
Molecular Weight
250.380000
Exact Mass
250.193280
InChI
InChI=1S/C16H26O2/c1-5-15(17,6-2)13-10-9-11-14(12-13)16(18,7-3)8-4/h9-12,17-18H,5-8H2,1-4H3
InChIKey
DBVBDLSFXMYKIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.4
TPSA
40.46
LogP / Solubility
WLOGP
3.7
MLOGP
3.26
XLogP3
3.4
Consensus LogP
3.45
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
