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

• ChemBase ID: 274862
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(C(=O)O)CCCC1)C(C)C.Cl
• Canonical SMILES: CC(N1CCCCC1C(=O)O)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)10-6-4-3-5-8(10)9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: IHPYWLHPMJBFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-isopropylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(propan-2-yl)piperidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18839004
• PubChem SID: 164330772
• PubChem CID: 54593405

CALCULATED PROPERTIES

• Acid pKa: 1.9915503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2268952
• LogD (pH = 7.4): -1.2269595
• Log P: -1.2268236
• Molar Refractivity: 47.1274 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: 247 - 249°C
• Hydrophobicity(logP): -0.14

Product Information

• Purity: 95%