Nicotinic Acid-13C1

CAT: 0024-sc-478235Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-478235Size:100 mg

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CAS Number

57987-14-1

Chemical Information

Nicotinic Acid-13C1 (~1% unlabeled)

CAS Number	57987-14-1
PubChem CID	76972985
IUPAC Name	pyridine-3-carboxylic acid
Molecular Formula	C6H5NO2
Molecular Weight	124.10
XLogP	0.4
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	114

SMILES

C1=CC(=CN=C1)[13C](=O)O

InChI

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i6+1

InChIKey

PVNIIMVLHYAWGP-PTQBSOBMSA-N

Chemical Structure

2D Structure

CAS: 57987-14-1

CID: 76972985

Formula: C6H5NO2

MW: 124.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	124.10
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	124.035383238
Monoisotopic Mass	124.035383238
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	114
Isotope Atom Count	1
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
sc-219367A	Nicotinic Acid-13C6
sc-219367	Nicotinic Acid-13C6
sc-488413	Itaconic Acid-13C1
sc-478231	Nicotinic Acid-13C3, 15N
sc-219369	Nicotinic Acid-13C6, d4
sc-205768	Nicotinic Acid
sc-205768A	Nicotinic Acid
sc-488768	2-Ketoglutaric Acid-13C1
sc-212390	Nicotinic-d4 Acid
sc-215565C	Nicotinic acid mononucleotide