[(3S,5S)-5-(propan-2-yl)morpholin-3-yl]methanol

• ChemBase ID: 795711
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(O)[C@H]1COC[C@@H](N1)C(C)C
• Canonical SMILES: OC[C@H]1COC[C@@H](N1)C(C)C
• InChI: InChI=1S/C8H17NO2/c1-6(2)8-5-11-4-7(3-10)9-8/h6-10H,3-5H2,1-2H3/t7-,8+/m0/s1
• InChIKey: HWOVXSYKAXNDRJ-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5S)-5-(propan-2-yl)morpholin-3-yl]methanol
• IUPAC Traditional name: [(3S,5S)-5-isopropylmorpholin-3-yl]methanol
• Synonyms: ((3S,5S)-5-IsopropylMorpholin-3-yl)Methanol

Database IDs

• CAS Number: 500708-40-7

CALCULATED PROPERTIES

• Acid pKa: 15.045665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.442602
• LogD (pH = 7.4): -0.7343553
• Log P: 0.26235637
• Molar Refractivity: 43.1448 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%