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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1214333-19-3 / 3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid
Basic Information
CAS
1214333-19-3
Multi CAS
No
Molecular Formula
C7H3F3N2O4
Molecular Weight
236.100000
Exact Mass
236.004491
SMILES
C1=C(C=NC(=C1[N+](=O)[O-])C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H3F3N2O4/c8-7(9,10)3-1-4(12(15)16)5(6(13)14)11-2-3/h1-2H,(H,13,14)
InChIKey
VFMOFYUJXZZVGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.85
TPSA
93.33
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
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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