1,2,3,6-tetrahydropyridine-4-carboxylic acid

• ChemBase ID: 127895
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: O=C(O)C1=CCNCC1
• Canonical SMILES: OC(=O)C1=CCNCC1
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
• InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,6-tetrahydropyridine-4-carboxylic acid
• IUPAC Traditional name: isoguvacine
• Synonyms: Isoguvacine

Database IDs

• CAS Number: 64603-90-3
• PubChem SID: 162222212
• PubChem CID: 3765
• Chemspider ID: 3633
• Unique Ingredient Identifier: YTF580771Y
• Wikipedia Title: Isoguvacine

CALCULATED PROPERTIES

• Acid pKa: 4.3438463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.608818
• LogD (pH = 7.4): -2.5859718
• Log P: -2.5858214
• 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