1-Chloro-octane

ID: ALA158445

Cas Number: 111-85-3

PubChem CID: 8142

Product Number: C111402, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H17Cl

Molecular Weight: 148.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-Chloro-Octane | 1-CHLOROOCTANE|111-85-3|n-Octyl chloride|Octyl chloride|Octane, 1-chloro-|CHLOROOCTANE|Octane, chloro-|Capryl chloride|1-Octyl chloride|1-Chloro-octane|57214-71-8|DTXSID0021543|NSC-5406|E1047328LO|1219803-93-6|DTXCID501543|CAS-111-85-3|Capryloylchloride|1-chloroctane|UNII-E1047328LO|HSDB 5551|1-chloranyloctane|NSC 5406|EINECS 203-915-5|1-Chlorooctane, 99%|EC 203-915-5|SCHEMBL230465|1-CHLOROOCTANE [HSDB]|CHEMBL158445|NSC5406|1-Chlorooctane, analytical standard|Tox21_201715|Tox21Show More⌵

Canonical SMILES:  CCCCCCCCCl

Standard InChI:  InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

Standard InChI Key:  CNDHHGUSRIZDSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.7583    0.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  7  3  1  0
  8  7  1  0
  9  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA158445

   1-Chlorooctane

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: 148.68

Molecular Weight (Monoisotopic): 148.1019

AlogP: 3.59

#Rotatable Bonds: 6

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: 3.94

CX LogD: 3.94

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.40

Np Likeness Score: 0.23

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, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays