4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzene-1-carboximidamide

• ChemBase编号: 3731
• 分子式: C10H13BN2O3
• 平均质量: 220.03282
• 单一同位素质量: 220.10192269
• SMILES: B1(OCc2ccc(cc2)C(=N)N)OCCO1
• Canonical SMILES: NC(=N)c1ccc(cc1)COB1OCCO1
• InChI: InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)
• InChIKey: XCLFQXCQQHVLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzene-1-carboximidamide
• IUPAC传统名: 4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzenecarboximidamide
• 别名: [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

登记号

• PubChem SID: 160967169; 46505423
• PubChem CID: 5289339; 5289340

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30450198
• LogD (pH = 7.4): -0.29120415
• Log P: 2.268
• 摩尔折射率: 65.4568 cm^3
• 极化性: 22.882217 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.5
• LOG S: -2.81
• 溶解度: 4.00e-01 g/l

详细说明

DrugBank - DB04109

Drug information: experimental