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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
230613-81-7 / 12-(4-nitrophenoxy)dodecanoic acid
Basic Information
CAS
230613-81-7
Multi CAS
No
Molecular Formula
C18H27NO5
Molecular Weight
337.400000
Exact Mass
337.188923
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H27NO5/c20-18(21)10-8-6-4-2-1-3-5-7-9-15-24-17-13-11-16(12-14-17)19(22)23/h11-14H,1-10,15H2,(H,20,21)
InChIKey
SVQZCSVOBTWEFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.4
TPSA
89.67
LogP / Solubility
WLOGP
4.96
MLOGP
4.38
XLogP3
6.1
Consensus LogP
5.15
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
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)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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