CAS RN: 2001-28-7
4′-METHYL-2-PHENYLACETOPHENONE
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.20250513 | 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS2001-28-7
- Purity/Analytical Methods: >99.0%
2001-28-7 / 1-(4-methylphenyl)-2-phenylethanone
Basic Information
CAS
2001-28-7
Multi CAS
No
Molecular Formula
C15H14O
Molecular Weight
210.270000
Exact Mass
210.104465
SMILES
CC1=CC=C(C=C1)C(=O)CC2=CC=CC=C2
InChI
InChI=1S/C15H14O/c1-12-7-9-14(10-8-12)15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RDBAEHHVVNBKBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
65.66
TPSA
17.07
LogP / Solubility
WLOGP
3.42
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
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)
-1.57
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
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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