Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
5471-36-3 / 2-chloro-1-(4-methoxynaphthalen-1-yl)ethanol
Basic Information
CAS
5471-36-3
Multi CAS
Yes
Molecular Formula
C13H13CLO2
Molecular Weight
236.690000
Exact Mass
236.060407
InChI
InChI=1S/C13H13ClO2/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,15H,8H2,1H3
InChIKey
IBLPGJHJYWZCEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.18
TPSA
29.46
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
2.9
Consensus LogP
2.92
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
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
2
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