2-aminoresorcinol

ID: ALA403239

Cas Number: 3163-15-3

PubChem CID: 69451

Product Number: S98369, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H7NO2

Molecular Weight: 125.13

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Aminoresorcinol | 2-Aminoresorcinol|3163-15-3|2-Amino-1,3-benzenediol|2-aminobenzene-1,3-diol|1,3-benzenediol, 2-amino-|CHEMBL403239|MFCD00128992|aminoresorcinol|2-aminoresorcin|2,6-dihydroxyaniline|2-amino-benzene-1,3-diol|SCHEMBL69654|2-Amino-1,3-benzenediol #|AMY2401|DTXSID10275707|2-Amino-1 pound not3-benzenediol|BDBM50373981|AKOS006343505|CS-W005204|GS-4158|SY037215|FT-0647056|EN300-99721|A820933|W-202307|InChI=1/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H

Canonical SMILES:  Nc1c(O)cccc1O

Standard InChI:  InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2

Standard InChI Key:  JEPCLNGRAIMPQV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -4.0824   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -5.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -4.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0
  2  3  2  0
  5  6  2  0
  3  6  1  0
  3  7  1  0
  1  2  1  0
  1  8  1  0
  5  4  1  0
  2  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA403239

   2-Aminoresorcinol

Molecule Features

Natural Product: No

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: 125.13

Molecular Weight (Monoisotopic): 125.0477

AlogP: 0.68

#Rotatable Bonds: ┄

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: 4.63

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.35

Np Likeness Score: 0.38

References

1. Gao H, Kawabata J..  (2008)  2-Aminoresorcinol is a potent alpha-glucosidase inhibitor.,  18  (2): [PMID:18039578] [10.1016/j.bmcl.2007.11.032]

Source

Source(1):

• Scientific Literature