3-(morpholin-4-yl)propanoic acid hydrochloride

• ChemBase ID: 30132
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C(=O)(CCN1CCOCC1)O.Cl
• Canonical SMILES: OC(=O)CCN1CCOCC1.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c9-7(10)1-2-8-3-5-11-6-4-8;/h1-6H2,(H,9,10);1H
• InChIKey: JLAHMPKUDAJSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-yl)propanoic acid hydrochloride
• Synonyms: 3-Morpholin-4-yl-propionic acid hydrochloride; 3-morpholinopropanoic acid hydrochloride; 3-(morpholin-4-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 6319-95-5
• MDL Number: MFCD00810444
• PubChem SID: 160993439
• PubChem CID: 2760140

CALCULATED PROPERTIES

• Acid pKa: 3.5837343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9740157
• LogD (pH = 7.4): -3.1201656
• Log P: -2.9762132
• Molar Refractivity: 39.8466 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -2.239

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl