1-(pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 139330
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1cnccc1N1CCC(CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccncc1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10;/h1-2,5-6,9H,3-4,7-8H2,(H,14,15);1H
• InChIKey: AFFOXJSAQYSQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(4-Pyridinyl)-4-piperidinecaboxylic acid monohydrochloride; 1-(pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride; 1-(4-吡啶基)-4-哌啶羧酸 单盐酸盐

Database IDs

• CAS Number: 210962-09-7
• MDL Number: MFCD04039919
• PubChem SID: 24880639; 162233578
• PubChem CID: 16217269

CALCULATED PROPERTIES

• Acid pKa: 4.1630526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2650155
• LogD (pH = 7.4): -0.29778886
• Log P: -0.27435473
• Molar Refractivity: 56.7116 cm^3
• Polarizability: 21.413012 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-226 °C(lit.)
• Hydrophobicity(logP): 0.515

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H15ClN2O2

DETAILS

Sigma Aldrich - 572438

Packaging
1 g in glass bottle
100 mg in glass bottle
Application
Reactant for synthesis of Xa inhibitors and anticoagulants1