(3S)-morpholin-3-ylmethanol hydrochloride

• ChemBase ID: 70417
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(O)[C@@H]1NCCOC1.Cl
• Canonical SMILES: OC[C@H]1COCCN1.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-3-5-4-8-2-1-6-5;/h5-7H,1-4H2;1H/t5-;/m0./s1
• InChIKey: WFLUDHYXVXRFLY-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-morpholin-3-ylmethanol hydrochloride
• IUPAC Traditional name: (3S)-morpholin-3-ylmethanol hydrochloride
• Synonyms: (S)-Morpholin-3-ylmethanol hydrochloride

Database IDs

• CAS Number: 218594-79-7
• MDL Number: MFCD12547468
• PubChem SID: 162036136
• PubChem CID: 44828781

CALCULATED PROPERTIES

• Acid pKa: 15.046062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4420893
• LogD (pH = 7.4): -1.7112976
• Log P: -1.0417138
• Molar Refractivity: 29.7304 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%