CAS RN: 1416989-94-0
5-(benzyloxy)-2-(chloromethyl)-1,3-dimethylbenzene, 97%(HPLC)
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.20250509 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB926837
1416989-94-0 / 2-(chloromethyl)-1,3-dimethyl-5-phenylmethoxybenzene
Basic Information
CAS
1416989-94-0
Multi CAS
No
Molecular Formula
C16H17ClO
Molecular Weight
260.760000
Exact Mass
260.096793
SMILES
CC1=CC(=CC(=C1CCl)C)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17ClO/c1-12-8-15(9-13(2)16(12)10-17)18-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKey
WFORXHHZSDLDFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
76.25
TPSA
9.23
LogP / Solubility
WLOGP
4.62
MLOGP
4.07
XLogP3
4.5
Consensus LogP
4.4
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
