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 | Shenzhen | Inquiry |
61340-15-6 / 2-nitro-5-phenylmethoxybenzoic acid
Basic Information
CAS
61340-15-6
Multi CAS
No
Molecular Formula
C14H11NO5
Molecular Weight
273.240000
Exact Mass
273.063722
InChI
InChI=1S/C14H11NO5/c16-14(17)12-8-11(6-7-13(12)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
HUIYIFIIMHKYIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.83
TPSA
89.67
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
