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Butyl-benzene

ID: ALA195441

Cas Number: 104-51-8

PubChem CID: 7705

Product Number: B128171, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H14

Molecular Weight: 134.22

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Synonyms: Butyl-Benzene | N-Butylbenzene | Butylbenzene|N-BUTYLBENZENE|104-51-8|1-Phenylbutane|Benzene, butyl-|1-Butylbenzene|butyl-benzene|CHEMBL195441|S8XZ2901RZ|DTXSID6022472|CHEBI:44194|NSC-8465|MFCD00009463|N-BUTYL-4,4,4-D3-BENZENE|Butane, phenyl-|Butylbenzene, analytical standard|n-butyl benzene|N4B|HSDB 7211|NSC 8465|EINECS 203-209-7|BRN 1903395|UNII-S8XZ2901RZ|4n-butylbenzene|AI3-00119|normalbutylbenzene|3-n-butylbenzene|normal butylbenzene|Normal-butylbenzene|Benzene, n-butyl-|Butylbenzene, >=99%Show More

Canonical SMILES:  CCCCc1ccccc1

Standard InChI:  InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

Standard InChI Key:  OCKPCBLVNKHBMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.2858   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 134.22Molecular Weight (Monoisotopic): 134.1096AlogP: 3.03#Rotatable Bonds: 3
Polar Surface Area: 0.00Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.82CX LogD: 3.82
Aromatic Rings: 1Heavy Atoms: 10QED Weighted: 0.60Np Likeness Score: -0.20

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. Korhonen LE, Rahnasto M, Mähönen NJ, Wittekindt C, Poso A, Juvonen RO, Raunio H..  (2005)  Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors.,  48  (11): [PMID:15916432] [10.1021/jm0489713]
3. Toropov AA, Toropova AP, Raska I..  (2008)  QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.,  43  (4): [PMID:17629592] [10.1016/j.ejmech.2007.05.007]
4. PubChem BioAssay data set,