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

• ChemBase编号: 77134
• 分子式: C8H15N3O3
• 平均质量: 201.223
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-amino-5-[morpholin-4-yl(^2H₂)methyl](^2H₃)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-amino-5-[morpholin-4-yl(^2H₂)methyl](^2H₃)-1,3-oxazolidin-2-one
• 别名: 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; 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%

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5571525
• LogD (pH = 7.4): -0.8207612
• Log P: -0.79541063
• 摩尔折射率: 50.2651 cm^3
• 极化性: 19.63862 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+5

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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

详细说明

Sigma Aldrich - 33881

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A634602

A labelled metabolite of Nitrofuran.

参考文献

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