2-(2-methylmorpholin-4-yl)pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 285044
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(OCC1)C.Cl
• Canonical SMILES: CC1OCCN(C1)c1nccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-8-7-13(4-5-16-8)10-6-9(11(14)15)2-3-12-10;/h2-3,6,8H,4-5,7H2,1H3,(H,14,15);1H
• InChIKey: NISSGSJWZHNXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731191
• PubChem SID: 180670575
• PubChem CID: 56828078

CALCULATED PROPERTIES

• Acid pKa: 0.89345944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38264823
• LogD (pH = 7.4): -0.8007295
• Log P: -0.3734711
• Molar Refractivity: 59.3927 cm^3
• Polarizability: 22.11893 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%