Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
169618-84-2 / 2,6-diphenylbenzaldehyde
Basic Information
CAS
169618-84-2
Multi CAS
No
Molecular Formula
C19H14O
Molecular Weight
258.300000
Exact Mass
258.104465
SMILES
C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=CC=C3)C=O
InChI
InChI=1S/C19H14O/c20-14-19-17(15-8-3-1-4-9-15)12-7-13-18(19)16-10-5-2-6-11-16/h1-14H
InChIKey
XVRQHBFFIFIFBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
82.7
TPSA
17.07
LogP / Solubility
WLOGP
4.83
MLOGP
4.26
XLogP3
4.6
Consensus LogP
4.56
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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)
-0.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
6-Chloro-5-fluoro-1H-indole-2-carboxylic acid ethyl ester
- CAS RN: 169674-00-4
- Product Code: SSC-074258
-
-
-
5,6-DIFLUORO-2-INDOLE CARBOXYLIC ACID ETHER ESTER
- CAS RN: 169674-34-4
- Product Code: SSC-074262
-
