N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride

• ChemBase ID: 273554
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: C(=O)(c1cc(OC2CCNC2)ccn1)NC.Cl.Cl
• Canonical SMILES: CNC(=O)c1nccc(c1)OC1CNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-12-11(15)10-6-8(3-5-14-10)16-9-2-4-13-7-9;;/h3,5-6,9,13H,2,4,7H2,1H3,(H,12,15);2*1H
• InChIKey: JIZANNIHEZCNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride
• Synonyms: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD18785508
• PubChem SID: 164329464
• PubChem CID: 54592873

CALCULATED PROPERTIES

• Acid pKa: 14.051707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5876014
• LogD (pH = 7.4): -3.068309
• Log P: -0.35813275
• Molar Refractivity: 59.2584 cm^3
• Polarizability: 22.966944 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.464

Product Information

• Purity: 95%