5-nitropyridin-2-amine

ID: ALA4447423

Cas Number: 4214-76-0

PubChem CID: 77888

Product Number: A124302, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H5N3O2

Molecular Weight: 139.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc([N+](=O)[O-])cn1

Standard InChI:  InChI=1S/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)

Standard InChI Key:  UGSBCCAHDVCHGI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1243  -18.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438  -18.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489  -17.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314  -17.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088  -17.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116  -17.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903  -17.8707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744  -17.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771  -17.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888  -18.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  3  8  1  0
M  CHG  2   8   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4447423

   2-Amino-5-nitropyridine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 139.11

Molecular Weight (Monoisotopic): 139.0382

AlogP: 0.57

#Rotatable Bonds: 1

Polar Surface Area: 82.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.98

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.46

Np Likeness Score: -0.96

References

1. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME..  (2019)  Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.,  27  (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050]

Source

Source(1):

• Scientific Literature