6-(piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 41933
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(ncc(C(=O)O)cc1)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)
• InChIKey: QLPWWMSKVYYSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-Piperidinonicotinic acid; 6-(Piperidino)nicotinic acid; 6-(1-Piperidinyl)pyridine-3-carboxylic acid; 6-(1-哌啶基)吡啶-3-羧酸; 6-哌啶烟酸

Database IDs

• CAS Number: 120800-50-2
• MDL Number: MFCD03791231
• PubChem SID: 162046696
• PubChem CID: 2794761

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7044348
• Log P: 0.30417264
• Molar Refractivity: 58.0414 cm^3
• Polarizability: 21.390835 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.9780576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25011337

PROPERTIES

Physical Property

• Melting Point: 209-213 °C; 212 - 215 °C; 212-215°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H14N2O2

DETAILS

Sigma Aldrich - 702382

Packaging
1 g in glass bottle
250 mg in glass bottle