Naloxone Impurity 6; Noroxymorphinone

CAT: 1299-RM-N011333-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-N011333-01Size:10 mg

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CAS Number

84116-46-1

Synonyms

(4R,4aS,7aR,12bS) -4a,9-dihydroxy-2,3,4,4a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7 (7aH) -one

Molecular Formula

C16H15NO4

Molecular Weight

285.3

Target Alternative Name

Naloxone

Product Name Synonym

(4R,4aS,7aR,12bS) -4a,9-dihydroxy-2,3,4,4a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7 (7aH) -one

Chemical Information

(5alpha)-7,8-Didehydro-4,5-epoxy-3,14-dihydroxymorphinan-6-one

CAS Number	84116-46-1
PubChem CID	15605738
IUPAC Name	(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular Formula	C16H15NO4
Molecular Weight	285.29
XLogP	0.3
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	0
Complexity	548

SMILES

C1CN[C@@H]2CC3=C4[C@@]15[C@]2(C=CC(=O)[C@@H]5OC4=C(C=C3)O)O

InChI

InChI=1S/C16H15NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-4,11,14,17-18,20H,5-7H2/t11-,14+,15+,16-/m1/s1

InChIKey

WJZVCRUPHQAKSZ-IPOQPSJVSA-N

Chemical Structure

2D Structure

CAS: 84116-46-1

CID: 15605738

Formula: C16H15NO4

MW: 285.29

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	285.29
XLogP3	0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	285.10010796
Monoisotopic Mass	285.10010796
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes