![CAS 37682-29-4 2-Nitrophenyl n-Octyl Ether [Matrix for FABMS and liquid SIMS] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/s0380-jpgcontextbwfzdgvyfhjvb3r8nde2mjb8aw1hz2uvanblz3xonzavagqwlzg5mziymta4mzu0odyvuzazodauanbnfdnmogyxytm0zwi0yta1zwvhmgjmmtu4n2m1mdrmzwi4yjmwzwe5yjawnte2ngqwndrkm2m4nje5mtzlmjcyzgy.jpeg)
CAS RN: 37682-29-4
2-Nitrophenyl n-Octyl Ether [Matrix for FABMS and liquid SIMS]
- Product code: SSC-145122
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: 10g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 10g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
37682-29-4 / 1-nitro-2-octoxybenzene
Basic Information
CAS
37682-29-4
Multi CAS
Yes
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
InChI
InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKey
CXVOIIMJZFREMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
71.97
TPSA
52.37
LogP / Solubility
WLOGP
4.33
MLOGP
3.82
XLogP3
5.1
Consensus LogP
4.42
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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