SID17388841

ID: ALA1612004

Cas Number: 90-04-0

PubChem CID: 7000

Product Number: A103996, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H9NO

Molecular Weight: 123.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N

Standard InChI:  InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

Standard InChI Key:  VMPITZXILSNTON-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.4125   -1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  9  1  0
  2  4  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1612004

   O-Anisidine

2. Alternative Forms:

   

   ALA1612004

   2-Methoxyaniline hydrochloride

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 123.15

Molecular Weight (Monoisotopic): 123.0684

AlogP: 1.28

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.42

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.57

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

2. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• PubChem BioAssays
• DrugMatrix