3-amino-5-[morpholin-4-yl(2H2)methyl](2H3)-1,3-oxazolidin-2-one

• ChemBase ID: 77134
• Molecular Formular: C8H15N3O3
• Molecular Mass: 201.223
• Monoisotopic Mass: 201.11134136
• SMILES: O1C(CN(C1=O)N)CN1CCOCC1
• Canonical SMILES: O=C1OC(CN1N)CN1CCOCC1
• InChI: InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2
• InChIKey: TVHAMVOINIHMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[morpholin-4-yl(^2H₂)methyl](^2H₃)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-amino-5-[morpholin-4-yl(^2H₂)methyl](^2H₃)-1,3-oxazolidin-2-one
• Synonyms: 3-Amino-5-(4-morpholinylmethyl)-2-oxazolidinone-d5; AMOZ-d5; 3-Amino-5-(4-morpholinylmethyl)-2-oxazolidinone-d5; 3-Amino-5-morpholinomethyl-2-oxazolidinone-d5; 4,4,5,α,α-Pentadeutero-3-amino-5-morpholinomethyl-2-oxazolidinone; AMOZ-d5; 3-Amino-5-morpholinomethyl-1,3oxazolidone-d5>95%; 3-氨基-5-吗啉代甲基-2-恶唑烷酮-d5; 4,4,5,α,α-五氘-3-氨基-5-吗啉代甲基-2-恶唑烷酮

Database IDs

• CAS Number: 1017793-94-0
• MDL Number: MFCD04973439
• PubChem SID: 162042008
• PubChem CID: 44118733

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5571525
• LogD (pH = 7.4): -0.8207612
• Log P: -0.79541063
• Molar Refractivity: 50.2651 cm^3
• Polarizability: 19.63862 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C8H10D5N3O3

DETAILS

Sigma Aldrich - 33881

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A634602

A labelled metabolite of Nitrofuran.

REFERENCES

• Tribalat, L., et al.: Anal. Bioanal. Chem., 386, 2168 (2006)
• Chu, P., et al.: J. Agric. Food Chem., 55, 2129 (2006)