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Isobutyl-benzene

ID: ALA195882

Cas Number: 538-93-2

PubChem CID: 10870

Product Number: I108919, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H14

Molecular Weight: 134.22

Molecule Type: Small molecule

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Associated Items:

Names and Identifiers

Synonyms: Isobutyl-Benzene | ISOBUTYLBENZENE|538-93-2|(2-Methylpropyl)benzene|Benzene, (2-methylpropyl)-|2-methylpropylbenzene|2-Methyl-1-phenylpropane|Benzene, isobutyl-|iso-butylbenzene|1-Phenyl-2-methylpropane|1-Phenylisobutane|2-Phenyl-2-methylpropane|FI94T26KGB|CHEMBL195882|DTXSID6027181|CHEBI:43261|NSC-24848|28729-54-6|DTXCID707181|1-isobutylbenzene|CAS-538-93-2|EINECS 208-706-2|NSC 24848|UNII-FI94T26KGB|BRN 1852218|i-Butylbenzene|isobutyl benzene|Isobutylbenzene, 99%|2-methyl-propyl-benzene|ISOBUTYShow More

Canonical SMILES:  CC(C)Cc1ccccc1

Standard InChI:  InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Standard InChI Key:  KXUHSQYYJYAXGZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.2918   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.8204    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
  8 10  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

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

Molecule Features

Natural Product: NoOral: 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: 2.89#Rotatable Bonds: 2
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: 3.66CX LogD: 3.66
Aromatic Rings: 1Heavy Atoms: 10QED Weighted: 0.58Np Likeness Score: -0.19

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. PubChem BioAssay data set, 
3. PubChem BioAssay data set,