3-(morpholin-4-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 101232
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(c1cc(CN2CCOCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8H,4-7,9H2,(H,14,15);1H
• InChIKey: UOMMCPQFAXOMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• Synonyms: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride hydrate; 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride

Database IDs

• CAS Number: 137605-80-2
• MDL Number: MFCD09064949; MFCD07772833
• PubChem SID: 162087258
• PubChem CID: 24229486

CALCULATED PROPERTIES

• Acid pKa: 3.4875665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1009834
• LogD (pH = 7.4): -1.6759806
• Log P: -1.0947114
• Molar Refractivity: 60.9314 cm^3
• Polarizability: 23.353725 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): -0.638

Product Information

• Purity: 95%; 97%