5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 43056
• 分子式: C9H13N3O2S
• 平均质量: 227.28342
• 单一同位素质量: 227.07284767
• SMILES: [nH]1c(=O)c(c[nH]c1=S)CN1CCOCC1
• Canonical SMILES: O=c1[nH]c(=S)[nH]cc1CN1CCOCC1
• InChI: InChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)
• InChIKey: BGEPLLSIVTXHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• 别名: 5-[(Morpholin-4-yl)methyl]-4-oxo-1,2,3,4-tetrahydro-2-thioxopyrimidine; 4-[(4-Oxo-1,2,3,4-tetrahydro-2-thioxopyrimidin-5-yl)methyl]morpholine; 2,3-Dihydro-5-[(morpholin-4-yl)methyl]-2-thioxopyrimidin-4(1H)-one; 5-(Morpholinomethyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

登记号

• CAS号: 89665-74-7
• MDL号: MFCD01689081
• PubChem SID: 162047819
• PubChem CID: 3021532

理论计算性质

• Acid pKa: 8.032397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3215619
• LogD (pH = 7.4): -0.49739492
• Log P: -0.50124806
• 摩尔折射率: 60.8933 cm^3
• 极化性: 23.62497 Å^3
• 极化表面积: 53.6 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

• 熔点: 223 - 224 °C; 223-224°C

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%