(3-methylmorpholin-3-yl)methanol hydrochloride

• ChemBase ID: 248786
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C1(NCCOC1)(CO)C.Cl
• Canonical SMILES: CC1(CO)COCCN1.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(4-8)5-9-3-2-7-6;/h7-8H,2-5H2,1H3;1H
• InChIKey: VEDJNMDZCWVODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylmorpholin-3-yl)methanol hydrochloride
• IUPAC Traditional name: (3-methylmorpholin-3-yl)methanol hydrochloride
• Synonyms: (3-methylmorpholin-3-yl)methanol hydrochloride

Database IDs

• PubChem SID: 164304696
• PubChem CID: 71758590

CALCULATED PROPERTIES

• Acid pKa: 14.714414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2456121
• LogD (pH = 7.4): -1.5112258
• Log P: -0.7611372
• Molar Refractivity: 34.3686 cm^3
• Polarizability: 13.90578 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.573

Product Information

• Purity: 95%