3-Phenyl-2-cyclohexen-1-one - CAS 10345-87-6
Catalog: |
BB001141 |
Product Name: |
3-Phenyl-2-cyclohexen-1-one |
CAS: |
10345-87-6 |
Synonyms: |
3-phenyl-1-cyclohex-2-enone; 3-phenylcyclohex-2-en-1-one |
IUPAC Name: | 3-phenylcyclohex-2-en-1-one |
Description: | 3-Phenyl-2-cyclohexen-1-one (CAS# 10345-87-6) is an intermediate used to prepare niacin receptor agonists for the treatment of dyslipidemia. It is also used in the synthesis of inhibitors for urinary bladder rhythmic contraction. |
Molecular Weight: | 172.22 |
Molecular Formula: | C12H12O |
Canonical SMILES: | C1CC(=CC(=O)C1)C2=CC=CC=C2 |
InChI: | InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2 |
InChI Key: | DIELDZAPFMXAHA-UHFFFAOYSA-N |
Boiling Point: | 282 °C at 760 mmHg |
Density: | 1.087 g/cm3 |
Storage: | Sealed in dry, 2-8 °C |
LogP: | 2.82300 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111217710-A | Method for preparing 1, 5-pentanediamine by organic catalysis of L-lysine chemical decarboxylation | 20200227 |
CN-111217710-B | Method for preparing 1, 5-pentanediamine by organic catalysis of L-lysine chemical decarboxylation | 20200227 |
EP-3601227-A1 | Processes for the preparation of heterocyclic scaffolds from alpha enaminones | 20170321 |
WO-2018173058-A1 | Processes for the preparation of heterocyclic scaffolds from alpha enaminones | 20170321 |
US-10647733-B2 | Metal-organic frameworks containing nitrogen-donor ligands for efficient catalytic organic transformations | 20140328 |
PMID | Publication Date | Title | Journal |
18539457 | 20080715 | Synthesis and screening of small molecule inhibitors of anthrax edema factor | Bioorganic & medicinal chemistry letters |
Complexity: | 221 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.088815002 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.088815002 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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