2-{1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-yl}acetic acid hydrochloride

• ChemBase编号: 143656
• 分子式: C8H12ClN3O2
• 平均质量: 217.65278
• 单一同位素质量: 217.06180432
• SMILES: C1CN=c2n(C1)c(c[nH]2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c[nH]c2=NCCCn12.Cl
• InChI: InChI=1S/C8H11N3O2.ClH/c12-7(13)4-6-5-10-8-9-2-1-3-11(6)8;/h5H,1-4H2,(H,9,10)(H,12,13);1H
• InChIKey: LNDUKFKVLWSXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-yl}acetic acid hydrochloride
• IUPAC传统名: 1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-ylacetic acid hydrochloride
• 别名: 6,7-Dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetic acid hydrochloride

登记号

• MDL号: MFCD13186047
• PubChem SID: 162237873
• PubChem CID: 71311027

理论计算性质

• Acid pKa: 3.8148868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6267498
• LogD (pH = 7.4): -2.619547
• Log P: -2.6196609
• 摩尔折射率: 47.344 cm^3
• 极化性: 17.357004 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H11ClN2O2S

详细说明

Sigma Aldrich - CBR00750

Other Notes
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