2-Bromo-2-methyl-propane

ID: ALA347644

Cas Number: 507-19-7

PubChem CID: 10485

Product Number: B105785, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H9Br

Molecular Weight: 137.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)Br

Standard InChI:  InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3

Standard InChI Key:  RKSOPLXZQNSWAS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.6750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -0.4667    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA347644

   tert-Butyl bromide

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: 137.02

Molecular Weight (Monoisotopic): 135.9888

AlogP: 2.18

#Rotatable Bonds: ┄

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: 2.08

CX LogD: 2.08

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.45

Np Likeness Score: -0.06

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]

Source

Source(1):

• Scientific Literature