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

• ChemBase ID: 91189
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: O1CCN(CC1)Cc1cccc(c1)C(=O)O.Cl.O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOCC1.O.Cl
• InChI: InChI=1S/C12H15NO3.ClH.H2O/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;1H2
• InChIKey: SQUUPVRIGKRWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzoic acid hydrate hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzoic acid hydrate hydrochloride
• Synonyms: 3-(Morpholin-4-ylmethyl)benzoic acid hydrochloride hydrate 97%

Database IDs

• CAS Number: 857283-67-1
• MDL Number: MFCD07772833
• PubChem SID: 162077893
• PubChem CID: 18525746

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: 247-251°C

Safety Information

• Storage Warning: Irritant