CAS RN: 104-27-8
1-(4-Methoxyphenyl)-1-penten-3-one
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.20260420 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS104-27-8
- Purity/Analytical Methods: >99.0%
104-27-8 / (E)-1-(4-methoxyphenyl)pent-1-en-3-one
DTXSID4047412 | DTXCID2027412 | RefChem:1054420
Basic Information
CAS
104-27-8
Multi CAS
Yes
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CCC(=O)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+
InChIKey
SLDQOBRACOQXGE-QPJJXVBHSA-N
Synonyms
DTXSID4047412
DTXCID2027412
RefChem:1054420
1-(4-Methoxyphenyl)-1-pentene-3-one
CID 61008
Physical Properties
Melting Point
61.3 - 61.9 °C
Boiling Point
278.00 °C. @ 760.00 mm Hg
Physical Description
Solid
white to pale yellow crystals with a sweet, buttery, caramellic odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
57.33
TPSA
26.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (64.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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