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CAS 115416-52-9 (S)-(-)-N-(5-Nitro-2-pyridyl)alaninol molecular structure lightbox
CAS RN: 115416-52-9

(S)-(-)-N-(5-Nitro-2-pyridyl)alaninol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250325 10mg / 50mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTN0547
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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115416-52-9 / (2S)-2-[(5-nitro-2-pyridinyl)amino]propan-1-ol

2-[(5-nitropyridin-2-yl)amino]propan-1-ol | 1-Propanol,2-[(5-nitro-2-pyridinyl)amino]-(9CI) | SCHEMBL2792546

Standard CAS: 115416-52-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115416-52-9
Multi CAS
Yes
Molecular Formula
C8H11N3O3
Molecular Weight
197.190000
Exact Mass
197.080041
SMILES
C[C@@H](CO)NC1=NC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O3/c1-6(5-12)10-8-3-2-7(4-9-8)11(13)14/h2-4,6,12H,5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
IFUIXZIUISLXKT-LURJTMIESA-N
Synonyms
2-[(5-nitropyridin-2-yl)amino]propan-1-ol 1-Propanol,2-[(5-nitro-2-pyridinyl)amino]-(9CI) SCHEMBL2792546 AKOS009158085 SB45953

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
51.06
TPSA
88.29

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.7
Consensus LogP
0.72
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-3.37

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
2

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