chempirical

Niacin

C6H5NO2CAS 59-67-6123.11 g/mol

Open in Covalent MOL file
OHON
Carboxylic acid

Properties

Molecular formula
C6H5NO2
Molar mass
123.11 g/mol
Exact mass
123.0320 Da
Density
1.473 g/mL (at 25 °C)
Melting point
236.6 °C
Boiling point
166 °C (at 0.6 Torr)
pKa
2.05, 2.4, 4.75 (25 °C)
Flash point
193 °C (closed cup)
Water solubility
18 g/L (20 °C)
logP
0.78Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 554 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
59-67-6
SMILES
O=C(O)c1cccnc1
InChIKey
PVNIIMVLHYAWGP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

42 names · show all
  • 3-Pyridinecarboxylic acid
  • Nicotinic acid
  • Akotin
  • Efacin
  • Nicodelmine
  • Niconacid
  • Nico-span
  • Nicotinipca
  • Nicyl
  • β-Pyridinecarboxylic acid
  • Nicosan 3
  • Nicacid
  • Nicangin
  • Daskil
  • Linic
  • Nicolar
  • 3-Carboxylpyridine
  • 3-Carboxypyridine
  • Pellagrin
  • Pelonin
  • Apelagrin
  • Nyclin
  • 3-Pyridylcarboxylic acid
  • SR 4390
  • Niaspan
  • Enduracin
  • Slo-niacin
  • Niacor
  • Nicobid
  • Wampocap
  • Niac
  • NSC 169454
  • E 375
  • CaRo 03
  • Microvit B3 promix niacin
  • Vitamin B3
  • NiaShure
  • Disperse NNO
  • Bovi-niacin
  • Vitamin B3 (niacin)
  • Vitamin B3 (nicotinic acid)
  • Pyridine-3-carboxylic acid

Reactions

Work with Niacin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Xanthinol nicotinate437-74-1Salt Sodium nicotinate54-86-4Salt Chromium nicotinate64452-96-6Salt Norfloxacin nicotinate118803-81-9Salt

Similar compounds

3-(Pyridin-3-yl)benzoic acid4385-77-767 % similar 4-Pyridin-3-yl-benzoic acid4385-75-566 % similar 2-(Pyridin-3-YL)pyrimidine-5-carboxylic acid933988-20-662 % similar 5-Pyrimidinecarboxylic acid4595-61-359 % similar Dinicotinic acid499-81-057 % similar Pyridazine-4-carboxylic Acid50681-25-957 % similar Benzoic acid65-85-056 % similar Nicotinic anhydride16837-38-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrosophenol104-91-6 6-Hydroxynicotinaldehyde106984-91-2 3-Hydroxyisonicotinaldehyde1849-54-3 3-Hydroxy-2-pyridinecarboxaldehyde1849-55-4 2-Hydroxy-4-pyridinecarboxaldehyde188554-13-4 2-Hydroxynicotinaldehyde36404-89-4 Nitrobenzene-D54165-60-0 Isonicotinic acid55-22-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia