2,3,4-Tribromopyrrole

ID: ALA468902

Chembl Id: CHEMBL468902

Cas Number: 69624-12-0

PubChem CID: 155321

Max Phase: Preclinical

Molecular Formula: C4H2Br3N

Molecular Weight: 303.78

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3,4-Tribromopyrrole | 2,3,4-tribromo-1H-pyrrole|69624-12-0|1H-Pyrrole, 2,3,4-tribromo-|2,3,4-Tribromopyrrole|CHEMBL468902|SCHEMBL17438168|DTXSID10219888|FT-0710137|MKV

Canonical SMILES:  Brc1c[nH]c(Br)c1Br

Standard InChI:  InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H

Standard InChI Key:  KYSLACCYHUAOAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA468902

   2,3,4-tribromo-1H-pyrrole

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: 303.78

Molecular Weight (Monoisotopic): 300.7737

AlogP: 3.30

#Rotatable Bonds: ┄

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: ┄

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.82

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.76

Np Likeness Score: 1.11

References

1. Emrich R, Weyland H, Weber K.  (1990)  2,3,4-Tribromopyrrole from the Marine Polychaete Polyphysia crassa,  53  (3): [10.1021/np50069a028]

Source

Source(1):

• Scientific Literature