1-(propan-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 18336
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(C(=O)O)CC1)C(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H17NO2/c1-7(2)10-5-3-8(4-6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: QDOQCOOUTPQMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-isopropylpiperidine-4-carboxylic acid
• Synonyms: 1-Isopropyl-piperidine-4-carboxylic acid; 1-(propan-2-yl)piperidine-4-carboxylic acid; 1-Isopropylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 280771-97-3
• MDL Number: MFCD07801133
• PubChem SID: 160981643
• PubChem CID: 6484187

CALCULATED PROPERTIES

• Acid pKa: 4.357189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7180437
• LogD (pH = 7.4): -1.6944729
• Log P: -1.6943382
• Molar Refractivity: 47.5374 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -1.568

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%