1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 40008
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(N2CCC(C(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H13N3O2/c14-9(15)8-2-6-13(7-3-8)10-11-4-1-5-12-10/h1,4-5,8H,2-3,6-7H2,(H,14,15)
• InChIKey: DYVXURZASBPYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid; 1-Pyrimidin-2-yl-piperidine-4-carboxylic acid; 1-(2-Pyrimidinyl)piperidine-4-carboxylic acid; 1-(pyrimidin-2-yl)piperidine-4-carboxylic acid; 1-pyrimidin-2-ylpiperidine-4-carboxylic acid; 1-嘧啶2-哌啶-4-羧酸

Database IDs

• CAS Number: 303144-44-7
• MDL Number: MFCD00664474
• PubChem SID: 162044771
• PubChem CID: 2767267

CALCULATED PROPERTIES

• Acid pKa: 4.0682364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77940553
• LogD (pH = 7.4): -2.343223
• Log P: 0.37478524
• Molar Refractivity: 55.4788 cm^3
• Polarizability: 20.5613 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C; 94 - 96°C
• Hydrophobicity(logP): 0.27

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%