CAS RN: 1515-78-2
1-phenylbutadiene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260402 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1515-78-2
- Purity/Analytical Methods: >99.0%
1515-78-2 / [(1E)-buta-1,3-dienyl]benzene
Basic Information
CAS
1515-78-2
Multi CAS
No
Molecular Formula
C10H10
Molecular Weight
130.190000
Exact Mass
130.078250
SMILES
C=C/C=C/C1=CC=CC=C1
InChI
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H2/b7-3+
InChIKey
XZKRXPZXQLARHH-XVNBXDOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
2
Molar refractivity
45.67
TPSA
0.0000
LogP / Solubility
WLOGP
2.89
MLOGP
2.53
XLogP3
3.6
Consensus LogP
3.01
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-1.47
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)
Flammable
Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
