1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 15685
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: n1ccc(cc1)CN1CC(CCC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccncc1.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-2-1-7-14(9-11)8-10-3-5-13-6-4-10;;/h3-6,11H,1-2,7-9H2,(H,15,16);2*1H
• InChIKey: GWLHQJANTJVJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid dihydrochloride
• Synonyms: 1-(Pyridin-4-ylmethyl)piperidine-3-carboxylic acid dihydrochloride

Database IDs

• CAS Number: 887445-06-9
• MDL Number: MFCD06801261
• PubChem SID: 160978992
• PubChem CID: 43810668

CALCULATED PROPERTIES

• Acid pKa: 3.0422723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.807895
• LogD (pH = 7.4): -1.8124946
• Log P: -1.8046465
• Molar Refractivity: 60.6717 cm^3
• Polarizability: 23.62845 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -1.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%