![CAS 147539-29-5 1-(3-Nitro-pyridin-2-yl)-[1,4]diazepane, 98+% C10H14N4O2, MW: 222.24 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/147539-29-5.gif)
CAS RN: 147539-29-5
1-(3-Nitro-pyridin-2-yl)-[1,4]diazepane, 98+% C10H14N4O2, MW: 222.24
- Product code: SSC-058144
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 | Beijing | Inquiry |
147539-29-5 / 1-(3-nitro-2-pyridinyl)-1,4-diazepane
Basic Information
CAS
147539-29-5
Multi CAS
No
Molecular Formula
C10H14N4O2
Molecular Weight
222.240000
Exact Mass
222.111676
SMILES
C1CNCCN(C1)C2=C(C=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C10H14N4O2/c15-14(16)9-3-1-5-12-10(9)13-7-2-4-11-6-8-13/h1,3,5,11H,2,4,6-8H2
InChIKey
VBFOCWZEZQRKLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.59
TPSA
71.3
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
0.8
Consensus LogP
0.76
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52
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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