Sitafloxacin Impurity 79

CAT: 1299-RM-S111709-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S111709-01Size:10 mg

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CAS Number

129306-07-6

Synonyms

5-benzyl-5-azaspiro[2.4]heptan-7-amine

Molecular Formula

C13H18N2

Molecular Weight

202.3

Target Alternative Name

Sitafloxacin

Product Name Synonym

5-benzyl-5-azaspiro[2.4]heptan-7-amine

Chemical Information

5-Benzyl-5-azaspiro[2.4]heptan-7-amine

CAS Number	129306-07-6
PubChem CID	10856566
IUPAC Name	5-benzyl-5-azaspiro[2.4]heptan-7-amine
Molecular Formula	C13H18N2
Molecular Weight	202.30
XLogP	1.3
Topological Polar Surface Area	29.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	229

SMILES

C1CC12CN(CC2N)CC3=CC=CC=C3

InChI

InChI=1S/C13H18N2/c14-12-9-15(10-13(12)6-7-13)8-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2

InChIKey

PGEGEJNTABPWJH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 129306-07-6

CID: 10856566

Formula: C13H18N2

MW: 202.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	202.30
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	202.146998583
Monoisotopic Mass	202.146998583
Topological Polar Surface Area	29.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes