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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
85502-87-0 / 1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Basic Information
CAS
85502-87-0
Multi CAS
Yes
Molecular Formula
C16H13CLO2
Molecular Weight
272.720000
Exact Mass
272.060407
InChI
InChI=1S/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3
InChIKey
KGKFNDADSPFRCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
77.81
TPSA
26.3
LogP / Solubility
WLOGP
4.24
MLOGP
3.74
XLogP3
3.7
Consensus LogP
3.89
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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)
-1.37
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
