1-Bromo-butane

ID: ALA160949

Cas Number: 1219805-80-7

PubChem CID: 8002

Product Number: W13760, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H9Br

Molecular Weight: 137.02

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-Bromo-Butane | 1-Bromobutane|Butyl bromide|109-65-9|N-BUTYL BROMIDE|Bromobutane|Butane, 1-bromo-|1-Butyl bromide|n-Butylbromide|1-BROMO-BUTANE|butylbromide|1-BroMobutane--d5|1-BroMobutane-1d4|MFCD00000260|SAV6Y78U3D|1219805-80-7|1-Bromobutane-4,4,4-d3|Butane, bromo-|1219805-37-4|CCRIS 831|HSDB 2195|EINECS 203-691-9|UN1126|UNII-SAV6Y78U3D|l-bromobutane|n-butylbromid|bromo butane|n-butyl bromine|n-butyl-bromide|1-butylbromide|AI3-15308|4-bromobutane|1-bromanylbutane|BuBr|1 -bromobutane|1- bromobShow More⌵

Canonical SMILES:  CCCCBr

Standard InChI:  InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

Standard InChI Key:  MPPPKRYCTPRNTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2076   -0.8574    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA160949

   1-BROMOBUTANE

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: 2

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: 2.35

CX LogD: 2.35

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.51

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