4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide

• ChemBase编号: 154362
• 分子式: C16H13BrN2O2S
• 平均质量: 377.25562
• 单一同位素质量: 375.98811067
• SMILES: c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc1ccccn1
• Canonical SMILES: Brc1ccc(c2c1cccc2)S(=O)(=O)NCc1ccccn1
• InChI: InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
• InChIKey: GJSDYQXOSHKOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
• IUPAC传统名: 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
• 别名: 4-Bromo-N-(2-pyridinylmethyl)-1-napthalenesulfonamide; 4-Bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide; Pyrabactin

登记号

• CAS号: 419538-69-5
• MDL号: MFCD01116067
• PubChem SID: 162248501
• PubChem CID: 1125790

理论计算性质

• Acid pKa: 9.347973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1324186
• LogD (pH = 7.4): 3.1449258
• Log P: 3.1494546
• 摩尔折射率: 89.1191 cm^3
• 极化性: 36.34602 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 22-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H13BrN2O2S

详细说明

Sigma Aldrich - B3438

Biochem/physiol Actions
Pyrabactin is a synthetic plant growth inhibitor that acts as a seed-selective abscisic acid (ABA) agonist. Pyrabactin acts through Pyrabactin Resistance 1 (PYR1), the founding member of a family of START proteins called PYR/PYLs, which are necessary for both pyrabactin and ABA signaling in vivo. Eventually, it is hoped to lead to a compound that could be sprayed on crops to protect them from drought.