4-Ethynylazepane hydrochloride

CAT: 0926-PID27734-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-PID27734-01Size:50 mg

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CAS Number

2089277-34-7

MDL Number

MFCD30539745

Smiles

C#CC1CCCNCC1.Cl

Molecular Formula

C8H14ClN

Molecular Weight

159.7 g/mol

Controlled

Chemical Information

4-Ethynylazepane hydrochloride

CAS Number	2089277-34-7
PubChem CID	126809451
IUPAC Name	4-ethynylazepane;hydrochloride
Molecular Formula	C8H14ClN
Molecular Weight	159.65
Topological Polar Surface Area	12
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	120

SMILES

C#CC1CCCNCC1.Cl

InChI

InChI=1S/C8H13N.ClH/c1-2-8-4-3-6-9-7-5-8;/h1,8-9H,3-7H2;1H

InChIKey

DBLPVKPTLCHKIJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2089277-34-7

CID: 126809451

Formula: C8H14ClN

MW: 159.65

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	159.65
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	159.0814771
Monoisotopic Mass	159.0814771
Topological Polar Surface Area	12 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	120
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	2
Compound Is Canonicalized	Yes

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