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3-Methyl-1H-pyrrole

ID: ALA426643

Cas Number: 616-43-3

PubChem CID: 12023

Product Number: M139090, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H7N

Molecular Weight: 81.12

Molecule Type: Small molecule

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Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc[nH]c1

Standard InChI:  InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

Standard InChI Key:  FEKWWZCCJDUWLY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.0088    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  6  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 81.12Molecular Weight (Monoisotopic): 81.0578AlogP: 1.32#Rotatable Bonds:
Polar Surface Area: 15.79Molecular Species: NEUTRALHBA: HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.57CX LogD: 1.57
Aromatic Rings: 1Heavy Atoms: 6QED Weighted: 0.48Np Likeness Score: -0.48

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]

Source