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Substance Name: Isonipecotic acid
RN: 498-94-2
UNII: M5TZP1RWIE
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C6-H11-N-O2

Molecular Weight

  • 129.1579
 
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Names and Synonyms

Name of Substance

  • Isonipecotic acid

Synonyms

  • 4-Carboxypiperidine
  • 4-Hexahydroisonicotinic acid
  • 5-22-01-00244 (Beilstein Handbook Reference)
  • Acide isonipecotique
  • Acide isonipecotique [French]
  • Acide piperidine-carboxylique-4
  • Acide piperidine-carboxylique-4 [French]
  • BRN 0112553
  • EINECS 207-872-3
  • Hexahydroisonicotinic acid
  • Isonicotinic acid, hexahydro-
  • NSC 61049
  • Piperidine-4-carboxylic acid
  • UNII-M5TZP1RWIE

Systematic Names

  • 4-Piperidinecarboxylic acid
  • Isonipecotic acid

Registry Numbers

CAS Registry Number

  • 498-94-2

FDA UNII

  • M5TZP1RWIE

System Generated Number

  • 0000498942

Structure Descriptors

InChI

1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)

InChIKey

SRJOCJYGOFTFLH-UHFFFAOYSA-N

Smiles

C1CNCCC1C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2100mg/kg (2100mg/kg)   Therapie. Vol. 23, Pg. 1343, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 336 deg C   EXP
pKa Dissociation Constant 3.86 (none)   EXP
log P (octanol-water) -3.05E+00 (none)   EXP
Water Solubility 3.17E+05 mg/L 25 EST
Vapor Pressure 1.75E-09 mm Hg 25 EST
Henry's Law Constant 1.28E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.99E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.