2-aminopyridin-3-ol

ID: ALA4777856

Cas Number: 16867-03-1

PubChem CID: 28114

Product Number: A493500, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H6N2O

Molecular Weight: 110.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncccc1O

Standard InChI:  InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)

Standard InChI Key:  BMTSZVZQNMNPCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
   17.1266   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1254   -4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8335   -4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5431   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5403   -3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8317   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2465   -2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2515   -4.6026    0.0000 N   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
  5  7  1  0
  4  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777856

   2-Amino-3-hydroxypyridine

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: 110.12

Molecular Weight (Monoisotopic): 110.0480

AlogP: 0.37

#Rotatable Bonds: ┄

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: 7.00

CX LogP: 0.22

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.51

Np Likeness Score: 0.01

References

1. Du J,Li W,Liu B,Zhang Y,Yu J,Hou X,Fang H.  (2020)  An in silico mechanistic insight into HDAC8 activation facilitates the discovery of new small-molecule activators.,  28  (16): [PMID:32690262] [10.1016/j.bmc.2020.115607]

Source

Source(1):

• Scientific Literature