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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1033778-62-9 / 4-fluoro-5-morpholin-4-yl-2-nitrobenzoic acid
4-FLUORO-5-MORPHOLINO-2-NITROBENZOIC ACID | MFCD11656825 | 4-fluoro-5-morpholin-4-yl-2-nitrobenzoic acid
Basic Information
CAS
1033778-62-9
Multi CAS
No
Molecular Formula
C11H11FN2O5
Molecular Weight
270.210000
Exact Mass
270.065200
SMILES
C1COCCN1C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
InChI
InChI=1S/C11H11FN2O5/c12-8-6-9(14(17)18)7(11(15)16)5-10(8)13-1-3-19-4-2-13/h5-6H,1-4H2,(H,15,16)
InChIKey
SHTVGSIBIUFYTN-UHFFFAOYSA-N
Synonyms
4-FLUORO-5-MORPHOLINO-2-NITROBENZOIC ACID
MFCD11656825
4-fluoro-5-morpholin-4-yl-2-nitrobenzoic acid
4-FLUORO-5-(MORPHOLIN-4-YL)-2-NITROBENZOIC ACID
SCHEMBL4369603
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.05
TPSA
92.91
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.8
Consensus LogP
1.06
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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