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: 5ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2131-18-2 / pentadecylbenzene
Basic Information
CAS
2131-18-2
Multi CAS
No
Molecular Formula
C21H36
Molecular Weight
288.500000
Exact Mass
288.281701
SMILES
CCCCCCCCCCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
InChIKey
JIRNEODMTPGRGV-UHFFFAOYSA-N
Physical Properties
Melting Point
22 °C
Boiling Point
373 °C
Density
0.8548 @ 20 °C
Physical Description
mp = 22 deg C; [HSDB] Liquid;
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
14
Molar refractivity
95.84
TPSA
0.0000
LogP / Solubility
WLOGP
7.32
MLOGP
6.45
XLogP3
10.4
Consensus LogP
8.06
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 87-85-4
- Product Code: SSC-196419
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