1-propylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 261990
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(C(=O)O)CCCC1)CCC.Cl
• Canonical SMILES: CCCN1CCCCC1C(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-6-10-7-4-3-5-8(10)9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: PQVMGHXBOMHKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-propylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-propylpiperidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12913046
• PubChem SID: 164317900
• PubChem CID: 45791951

CALCULATED PROPERTIES

• Acid pKa: 2.0007112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1209327
• LogD (pH = 7.4): -1.1210085
• Log P: -1.1208597
• Molar Refractivity: 47.2326 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%