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: 100g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
102-04-5 / 1,3-diphenylpropan-2-one
1,3-Diphenylacetone | 1,3-diphenylpropan-2-one | 1,3-Diphenyl-2-propanone
Basic Information
CAS
102-04-5
Multi CAS
Yes
Molecular Formula
C15H14O
Molecular Weight
210.270000
Exact Mass
210.104465
SMILES
C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
YFKBXYGUSOXJGS-UHFFFAOYSA-N
Synonyms
1,3-Diphenylacetone
1,3-diphenylpropan-2-one
1,3-Diphenyl-2-propanone
DIBENZYL KETONE
2-Propanone, 1,3-diphenyl-
Physical Properties
Melting Point
35 - 36 °C
Boiling Point
330.00 to 331.00 °C. @ 760.00 mm Hg
Physical Description
Melting point = 35 deg C; [ChemIDplus] Light yellow or white crystalline solid; mp = 32-36 deg C;
Solid
white or colourless crystals with a sweet, faint fruity-almond odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
65.3
TPSA
17.07
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.
