2-cyclopropyl-2-(morpholin-4-yl)acetic acid hydrochloride

• ChemBase ID: 283293
• Molecular Formular: C9H16ClNO3
• Molecular Mass: 221.68124
• Monoisotopic Mass: 221.08187106
• SMILES: C1(C(N2CCOCC2)C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C(C1CC1)N1CCOCC1.Cl
• InChI: InChI=1S/C9H15NO3.ClH/c11-9(12)8(7-1-2-7)10-3-5-13-6-4-10;/h7-8H,1-6H2,(H,11,12);1H
• InChIKey: XKMOBENMAAAWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-(morpholin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: cyclopropyl(morpholin-4-yl)acetic acid hydrochloride
• Synonyms: 2-cyclopropyl-2-(morpholin-4-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20501974
• PubChem SID: 180668824
• PubChem CID: 54595713

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0163014
• LogD (pH = 7.4): -2.455193
• Log P: -2.011779
• Molar Refractivity: 46.8345 cm^3
• Polarizability: 18.629583 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1164348

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -0.509

Product Information

• Purity: 95%