propan-2-yl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride

• ChemBase ID: 53271
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.C1C(=CCCN1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C1=CCCNC1)C.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-7(2)12-9(11)8-4-3-5-10-6-8;/h4,7,10H,3,5-6H2,1-2H3;1H
• InChIKey: DCPXMIUWXUCLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: isopropyl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
• Synonyms: 3-Pyridinecarboxylic acid 1,2,5,6-tetrahydro-1-methyl ethyl ester monohydrochloride

Database IDs

• CAS Number: 17210-50-3
• MDL Number: MFCD17676099
• PubChem SID: 162058034
• PubChem CID: 56832301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.90633
• LogD (pH = 7.4): -0.32480592
• Log P: 1.0391377
• Molar Refractivity: 47.7337 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%