(E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine

• ChemBase编号: 256331
• 分子式: C8H7N3O2
• 平均质量: 177.16008
• 单一同位素质量: 177.05382648
• SMILES: c12c(onc1C)ncc(c2)/C=N/O
• Canonical SMILES: Cc1noc2c1cc(/C=N/O)cn2
• InChI: InChI=1S/C8H7N3O2/c1-5-7-2-6(4-10-12)3-9-8(7)13-11-5/h2-4,12H,1H3/b10-4+
• InChIKey: PCLLMIDSQFJYSA-ONNFQVAWSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine
• IUPAC传统名: (E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine
• 别名: 3-methylisoxazolo[5,4-b]pyridine-5-carbaldehyde oxime

登记号

• MDL号: MFCD10686853
• PubChem SID: 164312241
• PubChem CID: 43810628

理论计算性质

• Acid pKa: 9.250085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35967064
• LogD (pH = 7.4): 0.35374454
• Log P: 0.35981104
• 摩尔折射率: 46.6206 cm^3
• 极化性: 17.322796 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.343

产品相关信息

• 纯度: 95%