Pethidine Impurity 1

CAT: 1596-AR-P31043-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31043-01Size:10 Units

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CAS Number

2809-47-4

Molecular Formula

C16H25N3

Molecular Weight

259.40

API Name

Pethidine

Chemical Information

Butyronitrile, 4-(dimethylamino)-2-(2-(dimethylamino)ethyl)-2-phenyl-

CAS Number	2809-47-4
PubChem CID	17761
IUPAC Name	4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile
Molecular Formula	C16H25N3
Molecular Weight	259.39
XLogP	2.2
Topological Polar Surface Area	30.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	19
Formal Charge	0
Complexity	282

SMILES

CN(C)CCC(CCN(C)C)(C#N)C1=CC=CC=C1

InChI

InChI=1S/C16H25N3/c1-18(2)12-10-16(14-17,11-13-19(3)4)15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3

InChIKey

LIESQWIGGCWDMF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2809-47-4

CID: 17761

Formula: C16H25N3

MW: 259.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.39
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	259.204847810
Monoisotopic Mass	259.204847810
Topological Polar Surface Area	30.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	282
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P29778-01	Pethidine EP Impurity A
AR-P33678-01	Pethidine Hydrochloride
AR-N01491-01	Nifedipine Impurity 1 (Benidipine Impurity 5)
AR-B01168-01	Benidipine Impurity 5 (Nifedipine Impurity 1)
AR-E10592-01	MTBE Impurity 1 and MTBE Impurity 2
AR-L01467-01	Levocabastine Impurity 1
AR-L06945-01	Levamisole Impurity 1
AR-I04047-01	Isepamicin Impurity 1
AR-I01960-01	Itopride Impurity 1
AR-I01859-01	Isoprenaline Impurity 1