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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
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
Associated Targets(non-human)
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 |
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 134.22 | Molecular Weight (Monoisotopic): 134.1096 | AlogP: 2.89 | #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: 3.66 | CX LogD: 3.66 |
Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.58 | Np 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, |