1-propylpiperidine-3-carboxylic acid

• ChemBase ID: 255299
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(C(=O)O)CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-5-10-6-3-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: AWJSRBHWYWYXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-propylpiperidine-3-carboxylic acid
• Synonyms: 1-propylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444811
• PubChem SID: 164311209
• PubChem CID: 16228247

CALCULATED PROPERTIES

• Acid pKa: 3.9396074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4415249
• LogD (pH = 7.4): -1.4324622
• Log P: -1.4322964
• Molar Refractivity: 47.4886 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: 137 - 139°C
• Hydrophobicity(logP): -0.596

Product Information

• Purity: 95%