5-amino-2-methoxyphenol

ID: ALA4777229

Cas Number: 1687-53-2

PubChem CID: 74314

Product Number: H157240, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H9NO2

Molecular Weight: 139.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N)cc1O

Standard InChI:  InChI=1S/C7H9NO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,8H2,1H3

Standard InChI Key:  BLQFHJKRTDIZLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   23.3311   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5116   -3.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1025   -3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5119   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3346   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7399   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571   -3.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2853   -3.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7396   -2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9636   -3.1354    0.0000 C   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
  3  8  1  0
  1  9  1  0
  7 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777229

   3-Hydroxy-4-methoxyaniline

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: 139.15

Molecular Weight (Monoisotopic): 139.0633

AlogP: 0.98

#Rotatable Bonds: 1

Polar Surface Area: 55.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.20

CX Basic pKa: 4.65

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.57

Np Likeness Score: 0.51

References

1. Å Nilsson JL,Mallet C,Shionoya K,Blomgren A,Sundin AP,Grundemar L,Boudieu L,Blomqvist A,Eschalier A,Nilsson UJ,Zygmunt PM.  (2021)  Paracetamol analogues conjugated by FAAH induce TRPV1-mediated antinociception without causing acute liver toxicity.,  213  [PMID:33257173] [10.1016/j.ejmech.2020.113042]

Source

Source(1):

• Scientific Literature