1-(prop-2-yn-1-yl)piperidine-2-carboxylic acid

• ChemBase ID: 259544
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N1(C(C(=O)O)CCCC1)CC#C
• Canonical SMILES: C#CCN1CCCCC1C(=O)O
• InChI: InChI=1S/C9H13NO2/c1-2-6-10-7-4-3-5-8(10)9(11)12/h1,8H,3-7H2,(H,11,12)
• InChIKey: CHWCHFSOHNZGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperidine-2-carboxylic acid
• Synonyms: 1-(prop-2-yn-1-yl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444860
• PubChem SID: 164315454
• PubChem CID: 16228297

CALCULATED PROPERTIES

• Acid pKa: 3.0178604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7189199
• LogD (pH = 7.4): -1.8170452
• Log P: -1.7205153
• Molar Refractivity: 45.5402 cm^3
• Polarizability: 17.531525 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.878

Product Information

• Purity: 95%