[2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride

• ChemBase ID: 143702
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1ccc(c(c1)CN1CCOCC1)CO.Cl
• Canonical SMILES: OCc1ccccc1CN1CCOCC1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c14-10-12-4-2-1-3-11(12)9-13-5-7-15-8-6-13;/h1-4,14H,5-10H2;1H
• InChIKey: TWHUKYCBXUAWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride
• IUPAC Traditional name: [2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride
• Synonyms: [2-(Morpholin-4-ylmethyl)phenyl]methanol hydrochloride

Database IDs

• MDL Number: MFCD03130911
• PubChem SID: 162237919
• PubChem CID: 2905538

CALCULATED PROPERTIES

• Acid pKa: 14.946129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3363989
• LogD (pH = 7.4): 0.8422732
• Log P: 0.92879236
• Molar Refractivity: 60.4911 cm^3
• Polarizability: 23.47639 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H18ClNO2

DETAILS

Sigma Aldrich - CBR00740

Other Notes
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