[1-(6-aminopyridine-2-carbonyl)pyrrolidin-2-yl]methanol hydrochloride

• ChemBase ID: 278367
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: C(=O)(N1C(CO)CCC1)c1nc(N)ccc1.Cl
• Canonical SMILES: OCC1CCCN1C(=O)c1cccc(n1)N.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c12-10-5-1-4-9(13-10)11(16)14-6-2-3-8(14)7-15;/h1,4-5,8,15H,2-3,6-7H2,(H2,12,13);1H
• InChIKey: LOENCABBJKXETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-aminopyridine-2-carbonyl)pyrrolidin-2-yl]methanol hydrochloride
• IUPAC Traditional name: [1-(6-aminopyridine-2-carbonyl)pyrrolidin-2-yl]methanol hydrochloride
• Synonyms: {1-[(6-aminopyridin-2-yl)carbonyl]pyrrolidin-2-yl}methanol hydrochloride

Database IDs

• MDL Number: MFCD19982557
• PubChem SID: 164334277
• PubChem CID: 54594866

CALCULATED PROPERTIES

• Acid pKa: 15.093801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.020435197
• LogD (pH = 7.4): -0.019600421
• Log P: -0.01958976
• Molar Refractivity: 60.9183 cm^3
• Polarizability: 22.54097 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.558

Product Information

• Purity: 95%