2-Bromo-butane

ID: ALA156276

Cas Number: 78-76-2

PubChem CID: 6554

Product Number: W11157, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H9Br

Molecular Weight: 137.02

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Bromo-Butane | 2-Bromobutane|78-76-2|SEC-BUTYL BROMIDE|Butane, 2-bromo-|2-Butyl bromide|Methylethylbromomethane|Secondary butyl bromide|2-Bromo-butane|1-Bromo-1-methylpropane|SSI829JO4W|DTXSID7021499|NSC-8417|2-Bromobutane sec-Butyl?bromide|sec-Butylbromide|CCRIS 106|HSDB 2197|NSC 8417|EINECS 201-140-7|UN2339|UNII-SSI829JO4W|BRN 0505949|AI3-25262|3-bromobutane|2-brombutane|2-Bromo butane|sec. butyl bromide|sec.-butyl bromide|MFCD00000156|sec-C4H9Br|1-Methylpropyl bromide|2-Bromobutane, 98%|SCHShow More⌵

Canonical SMILES:  CCC(C)Br

Standard InChI:  InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3

Standard InChI Key:  UPSXAPQYNGXVBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.2750   -1.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA156276

   sec-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: 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: 2.32

CX LogD: 2.32

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.49

Np Likeness Score: 0.08

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, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays