1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 15683
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: c1ccc(nc1)CN1CC(CCC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c15-12(16)10-4-3-7-14(8-10)9-11-5-1-2-6-13-11;;/h1-2,5-6,10H,3-4,7-9H2,(H,15,16);2*1H
• InChIKey: LJDDCUQZFRNVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid dihydrochloride
• Synonyms: 1-(Pyridin-2-ylmethyl)piperidine-3-carboxylic acid dihydrochloride

Database IDs

• CAS Number: 887444-94-2
• MDL Number: MFCD06801257
• PubChem SID: 160978990
• PubChem CID: 42935504

CALCULATED PROPERTIES

• Acid pKa: 3.3345966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7102909
• LogD (pH = 7.4): -1.7733183
• Log P: -1.7105895
• Molar Refractivity: 60.1495 cm^3
• Polarizability: 23.629528 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -1.413

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%