3-Ethynyl-5-methylpyridine

CAT: 0926-FBA41353-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-FBA41353-01Size:0.5 g

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CAS Number

30413-53-7

MDL Number

MFCD13175246

Smiles

CC1=CC (=CN=C1) C#C

Molecular Formula

C8H7N

Molecular Weight

117.15 g/mol

Controlled

Chemical Information

3-Ethynyl-5-methylpyridine

CAS Number	30413-53-7
PubChem CID	53687019
IUPAC Name	3-ethynyl-5-methylpyridine
Molecular Formula	C8H7N
Molecular Weight	117.15
XLogP	1.5
Topological Polar Surface Area	12.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	131

SMILES

CC1=CC(=CN=C1)C#C

InChI

InChI=1S/C8H7N/c1-3-8-4-7(2)5-9-6-8/h1,4-6H,2H3

InChIKey

FXIMYOJUVHJRRD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 30413-53-7

CID: 53687019

Formula: C8H7N

MW: 117.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	117.15
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	117.057849228
Monoisotopic Mass	117.057849228
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	131
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
FBA41361-01	2-Ethynyl-5-methylpyridine
ZXC11364-01	5-Ethynyl-2-fluoro-3-methylpyridine
XEC10393-01	2-Ethynyl-5-fluoro-3-methylpyridine
XEC10025-01	5-Ethynyl-2-methoxy-3-methylpyridine
MKD78224-01	3-Bromo-5-ethynyl-4-methylpyridine
ZXC30741-01	3-Ethynyl-2-fluoro-5-methylpyridine
FBA41359-01	2-Ethynyl-3-methylpyridine
ZXC30016-01	5-Ethynyl-6-methylpyridine-3-carboxylic acid
ZXC45989-01	5-Ethynyl-2-fluoro-4-methylpyridine
ZXC47205-01	3-Ethynyl-6-fluoro-2-methylpyridine

Catalog	Name
OR53005-01	3-Ethynyl-5-methylpyridine
OR1042649-01	5-Ethynyl-2-methylpyridine
OR53010-01	2-Ethynyl-5-methylpyridine
PC49136-01	2-Ethynyl-3-fluoro-5-methylpyridine
OR1081100-01	5-bromo-2-ethynyl-3-methylpyridine
OR53014	5-Ethynyl-2-methoxy-3-methylpyridine
PC49135-01	2-Ethynyl-5-fluoro-3-methylpyridine
OR79123-01	4-Ethynyl-3-methylpyridine
OR1006649	3-Ethynyl-4-methylpyridine
OR53007-01	2-Ethynyl-3-methylpyridine