5-(morpholin-4-yl)-2-propoxybenzoic acid hydrochloride

• ChemBase ID: 31682
• Molecular Formular: C14H20ClNO4
• Molecular Mass: 301.7659
• Monoisotopic Mass: 301.10808581
• SMILES: c1(cc(N2CCOCC2)ccc1OCCC)C(=O)O.Cl
• Canonical SMILES: CCCOc1ccc(cc1C(=O)O)N1CCOCC1.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-2-7-19-13-4-3-11(10-12(13)14(16)17)15-5-8-18-9-6-15;/h3-4,10H,2,5-9H2,1H3,(H,16,17);1H
• InChIKey: ZXHIIFBSJAPRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2-propoxybenzoic acid hydrochloride
• IUPAC Traditional name: 5-(morpholin-4-yl)-2-propoxybenzoic acid hydrochloride
• Synonyms: 5-Morpholin-4-yl-2-propoxy-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506600
• PubChem SID: 160994989
• PubChem CID: 46736529

CALCULATED PROPERTIES

• Acid pKa: 4.378839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0901546
• LogD (pH = 7.4): -0.6627558
• Log P: 2.242031
• Molar Refractivity: 72.5531 cm^3
• Polarizability: 27.354704 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false