[(2S)-4-(2H3)methylmorpholin-2-yl]methanamine; methane

• ChemBase ID: 174004
• Molecular Formular: C7H18N2O
• Molecular Mass: 146.23062
• Monoisotopic Mass: 146.14191321
• SMILES: [C@H]1(OCCN(C1)C)CN.C
• Canonical SMILES: CN1C[C@H](CN)OCC1.C
• InChI: InChI=1S/C6H14N2O.CH4/c1-8-2-3-9-6(4-7)5-8;/h6H,2-5,7H2,1H3;1H4/t6-;/m0./s1
• InChIKey: SGAZIOWHFSITDA-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-4-(^2H₃)methylmorpholin-2-yl]methanamine; methane
• IUPAC Traditional name: [(2S)-4-(^2H₃)methylmorpholin-2-yl]methanamine; methane
• Synonyms: (S)-4-(Methyl-d3)-2-morpholinemethanamine Dihydrochloride; (2S)-4-(Methyl-d3)-2-morpholinemethanamine Dihydrochloride

Database IDs

• PubChem SID: 164229914
• PubChem CID: 71750470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.790158
• LogD (pH = 7.4): -2.8280454
• Log P: -0.76554775
• Molar Refractivity: 36.6826 cm^3
• Polarizability: 14.7968 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323062

A labelled di-substituted morpholine derivative used in the preparation of medical bactericides.