(6-chloro-5-fluoropyridin-3-yl)methanamine hydrochloride

• ChemBase编号: 93845
• 分子式: C6H7Cl2FN2
• 平均质量: 197.0375832
• 单一同位素质量: 195.99703181
• SMILES: n1cc(cc(c1Cl)F)CN.Cl
• Canonical SMILES: NCc1cnc(c(c1)F)Cl.Cl
• InChI: InChI=1S/C6H6ClFN2.ClH/c7-6-5(8)1-4(2-9)3-10-6;/h1,3H,2,9H2;1H
• InChIKey: GAMDMBIAYCHPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-chloro-5-fluoropyridin-3-yl)methanamine hydrochloride
• IUPAC传统名: (6-chloro-5-fluoropyridin-3-yl)methanamine hydrochloride
• 别名: (6-Chloro-5-fluoropyridin-3-yl)methylamine hydrochloride; 3-(Aminomethyl)-6-chloro-5-fluoropyridine hydrochloride

登记号

• PubChem SID: 162104921
• PubChem CID: 53395620

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0519853
• LogD (pH = 7.4): -0.7268587
• Log P: 0.8482656
• 摩尔折射率: 38.457 cm^3
• 极化性: 14.491852 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold