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

• ChemBase ID: 277729
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: N1(c2ncncc2)CCC(C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccncn1.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/c14-10(15)8-2-5-13(6-3-8)9-1-4-11-7-12-9;/h1,4,7-8H,2-3,5-6H2,(H,14,15);1H
• InChIKey: BSMKLKICYMATEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12404930
• PubChem SID: 164333639
• PubChem CID: 67239180

CALCULATED PROPERTIES

• Acid pKa: 3.7455726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9006865
• LogD (pH = 7.4): -2.3510625
• Log P: -0.6657438
• Molar Refractivity: 55.8463 cm^3
• Polarizability: 20.557154 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%