1-Bromo-2-chloro-ethane

ID: ALA160255

Cas Number: 107-04-0

PubChem CID: 7849

Product Number: B106996, Order Now?

Max Phase: Preclinical

Molecular Formula: C2H4BrCl

Molecular Weight: 143.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClCCBr

Standard InChI:  InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2

Standard InChI Key:  IBYHHJPAARCAIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    3.4042   -4.2417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -3.9417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA160255

   1-Bromo-2-chloroethane

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: 143.41

Molecular Weight (Monoisotopic): 141.9185

AlogP: 1.62

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.49

Np Likeness Score: -0.27

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays