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Pitofenone Hydrochloride

CAT: 0572-TRC-P536500-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P536500-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1248-42-6
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cl.COC(=O)c1ccccc1C(=O)c2ccc(OCCN3CCCCC3)cc2
Molecular Formula
C22 H25 N O4 . Cl H
Molecular Weight
403.9
InChI
InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
Additionnal Information
IUPAC name: methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pitofenone hydrochloride
CAS Number1248-42-6
PubChem CID121097
IUPAC Namemethyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride
Molecular FormulaC22H26ClNO4
Molecular Weight403.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity481
SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl
InChI
InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
InChIKey
ZRFIFDFEDPJBII-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pitofenone hydrochloride
CAS: 1248-42-6
CID: 121097
Formula: C22H26ClNO4
MW: 403.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass403.1550360
Monoisotopic Mass403.1550360
Topological Polar Surface Area55.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity481
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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