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 | Hong Kong | Inquiry |
147283-78-1 / 2-(3-nitro-2-oxo-1-pyridinyl)acetic acid
Basic Information
CAS
147283-78-1
Multi CAS
No
Molecular Formula
C7H6N2O5
Molecular Weight
198.130000
Exact Mass
198.027671
SMILES
C1=CN(C(=O)C(=C1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C7H6N2O5/c10-6(11)4-8-3-1-2-5(7(8)12)9(13)14/h1-3H,4H2,(H,10,11)
InChIKey
KHEKZKBMUAPJPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.99
TPSA
102.44
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.14
Consensus LogP
-0.1
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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