CAS RN: 1417794-53-6
3-Nitro-2-(pyrrolidin-3-ylMethylsulfanyl)-pyridine hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417794-53-6
- Purity/Analytical Methods: >99.0%
1417794-53-6 / 3-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
Basic Information
CAS
1417794-53-6
Multi CAS
No
Molecular Formula
C10H14ClN3O2S
Molecular Weight
275.760000
Exact Mass
275.049526
SMILES
C1CNCC1CSC2=C(C=CC=N2)[N+](=O)[O-].Cl
InChI
InChI=1S/C10H13N3O2S.ClH/c14-13(15)9-2-1-4-12-10(9)16-7-8-3-5-11-6-8;/h1-2,4,8,11H,3,5-7H2;1H
InChIKey
BFPVDYJOFCMOTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.84
TPSA
68.06
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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
2
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