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

• ChemBase ID: 310476
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1(=CCCNC1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCNC1
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
• InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6-tetrahydropyridine-3-carboxylic acid
• IUPAC Traditional name: guvacine
• Synonyms: 1,2,5,6-tetrahydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 498-96-4
• MDL Number: MFCD01365700

CALCULATED PROPERTIES

• 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