N-[(5Z)-3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene]hydroxylamine

• ChemBase编号: 74102
• 分子式: C9H11N3O
• 平均质量: 177.20314
• 单一同位素质量: 177.09021199
• SMILES: n1nc2c(cc1C)/C(=N\O)/CCC2
• Canonical SMILES: O/N=C\1/CCCc2c1cc(C)nn2
• InChI: InChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3
• InChIKey: RQJCYFSGBHQJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5Z)-3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene]hydroxylamine; N-(3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene)hydroxylamine
• IUPAC传统名: N-[(5Z)-3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]hydroxylamine; N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
• 别名: 3-methyl-5,6,7,8-tetrahydrocinnolin-5-one oxime; 5-(Hydroxyimino)-3-methyl-5,6,7,8-tetrahydrocinnoline

登记号

• CAS号: 184021-51-0
• MDL号: MFCD00831959
• PubChem SID: 162039021
• PubChem CID: 5389091

理论计算性质

• Acid pKa: 9.53103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09782811
• LogD (pH = 7.4): 0.09525337
• Log P: 0.09844821
• 摩尔折射率: 50.0225 cm^3
• 极化性: 18.29163 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 219-220°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%