4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 252854
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: N1(c2cc(C(=O)O)ncc2)CC(OC(C1)C)C.Cl
• Canonical SMILES: CC1OC(C)CN(C1)c1ccnc(c1)C(=O)O.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-8-6-14(7-9(2)17-8)10-3-4-13-11(5-10)12(15)16;/h3-5,8-9H,6-7H2,1-2H3,(H,15,16);1H
• InChIKey: FPBQZINOBOANLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08692033
• PubChem SID: 164308764
• PubChem CID: 16382664

CALCULATED PROPERTIES

• Acid pKa: 2.1860855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1582041
• LogD (pH = 7.4): -0.17580917
• Log P: -0.15773362
• Molar Refractivity: 63.126 cm^3
• Polarizability: 23.950466 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%
• Salt Data: HCl