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 |
1378656-75-7 / (5-methoxy-6-nitro-2-pyridinyl)methanol
Basic Information
CAS
1378656-75-7
Multi CAS
No
Molecular Formula
C7H8N2O4
Molecular Weight
184.150000
Exact Mass
184.048407
SMILES
COC1=C(N=C(C=C1)CO)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4/c1-13-6-3-2-5(4-10)8-7(6)9(11)12/h2-3,10H,4H2,1H3
InChIKey
QMZHSJMLHNLSSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.37
TPSA
85.49
LogP / Solubility
WLOGP
0.49
MLOGP
0.43
XLogP3
0.1
Consensus LogP
0.34
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.49
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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