2-(Benzo[d]oxazol-2-yl)ethanamine

ID: ALA4546058

Cas Number: 623553-29-7

PubChem CID: 23008875

Product Number: B669227, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10N2O

Molecular Weight: 162.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCc1nc2ccccc2o1

Standard InChI:  InChI=1S/C9H10N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2

Standard InChI Key:  JZCFAEORPFKPGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   13.0221   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7385   -6.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -5.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7385   -5.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307   -5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2479   -5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9  4  2  0
 10  9  1  0
  2 10  2  0
  1 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546058

   2-Benzoxazoleethanamine

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: 162.19

Molecular Weight (Monoisotopic): 162.0793

AlogP: 1.33

#Rotatable Bonds: 2

Polar Surface Area: 52.05

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 0.76

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: -0.90

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data