N-methylmorpholine-2-carboxamide hydrochloride

• ChemBase ID: 62250
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C(=O)(C1OCCNC1)NC.Cl
• Canonical SMILES: CNC(=O)C1CNCCO1.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c1-7-6(9)5-4-8-2-3-10-5;/h5,8H,2-4H2,1H3,(H,7,9);1H
• InChIKey: ORTYLOZJNITOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylmorpholine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-methylmorpholine-2-carboxamide hydrochloride
• Synonyms: Morpholine-2-carboxylic acid methylamide hydrochloride

Database IDs

• MDL Number: MFCD21605872
• PubChem SID: 162027989
• PubChem CID: 71298614

CALCULATED PROPERTIES

• Acid pKa: 15.4156885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4983807
• LogD (pH = 7.4): -1.8019032
• Log P: -1.3047059
• Molar Refractivity: 36.3167 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false