1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 14028
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C1(=CCCNC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1=CCCNC1.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H
• InChIKey: FGNUNVVTHHKDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: guvacine hydrochloride
• Synonyms: Guvacine hydrochloride; 1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid hydrochloride; 1,2,5,6-Tetrahydronicotinic acid hydrochloride; 1,2,5,6-Terahydropyridine-3-carboxylic acid hydrochloride; GUVACINE

Database IDs

• CAS Number: 498-96-4; 6027-91-4
• MDL Number: MFCD00055191
• PubChem SID: 24278163; 160977335
• PubChem CID: 11957555

CALCULATED PROPERTIES

• Acid pKa: 3.764004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5910118
• LogD (pH = 7.4): -2.586214
• Log P: -2.585321
• Molar Refractivity: 33.7972 cm^3
• Polarizability: 12.87252 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: slightly soluble; H2O: soluble
• Apperance: white solid

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... FGF9(2254), GABBR1(2550), GABBR2(9568), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

Product Information

• Purity: ≥97% (NMR)

DETAILS

MP Biomedicals - 02151219

Hydrochloride
GABA uptake inhibitor

Sigma Aldrich - G007

Biochem/physiol Actions
GABA uptake inhibitor.
Preparation Note
Solutions may be stored for several days at 4 °C.