CAS RN: 2381-21-7
1-Methylpyrene
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 10mg / 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTM0620
- Purity/Analytical Methods: >94.0%(GC)
2381-21-7 / 1-methylpyrene
Basic Information
CAS
2381-21-7
Multi CAS
No
Molecular Formula
C17H12
Molecular Weight
216.280000
Exact Mass
216.093900
SMILES
CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
InChI
InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChIKey
KBSPJIWZDWBDGM-UHFFFAOYSA-N
Physical Properties
Melting Point
158 to 160 °F (NTP, 1992)
74 °C
Boiling Point
770 °F at 760 mmHg (NTP, 1992)
410 °C
Density
1.213 g/cu cm
Physical Description
Plates (in ethanol) or brown-green powder. (NTP, 1992)
Brown-green solid; [CAMEO] Off-white crystalline solid
Appearance
Plates (in ethanol) or brown-green powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
16
Fraction Csp3
0.06
Molar refractivity
74.88
TPSA
0.0000
LogP / Solubility
WLOGP
4.89
MLOGP
4.31
XLogP3
5.4
Consensus LogP
4.87
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-0.57
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
2
