3-(hydrazinylmethyl)phenol dihydrochloride

• ChemBase编号: 103954
• 分子式: C7H12Cl2N2O
• 平均质量: 211.08898
• 单一同位素质量: 210.03266837
• SMILES: Cl.Cl.NNCc1cc(O)ccc1
• Canonical SMILES: NNCc1cccc(c1)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H
• InChIKey: ONOJPUDFIOEGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydrazinylmethyl)phenol dihydrochloride
• IUPAC传统名: 3-(hydrazinylmethyl)phenol dihydrochloride
• 别名: α-Hydrazino-m-cresol dihydrochloride; NSD-1015; 3-Hydroxybenzylhydrazine dihydrochloride; α-Hydrazino-m-cresol dihydrochloride; 3-(Hydrazinomethyl)phenol dihydrochloride; 3-HYDROXYBENZYLHYDRAZINE; 3-Hydroxybenzylhydrazine dihydrochloride

登记号

• CAS号: 81012-99-9
• EC号: 279-659-3
• MDL号: MFCD00044695
• Beilstein号: 9282965
• PubChem SID: 24878937; 162091384
• PubChem CID: 2724402

理论计算性质

• Acid pKa: 9.412657
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.434273
• LogD (pH = 7.4): 0.60390717
• Log P: 0.61079353
• 摩尔折射率: 51.4892 cm^3
• 极化性: 15.622226 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, slightly hazy, faintly yellow
• 熔点: 137-140 °C; 138-140 °C(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC); 97%
• 线性分子式: HOC6H4CH2NHNH2 · 2HCl

详细说明

MP Biomedicals - 02153699

Dihydrochloride
Centrally acting dopamine decarboxylase inhibitor; penetrates the blood-brain barrier.

Sigma Aldrich - 54880

Biochem/physiol Actions
Inhibitor of L-aromatic amino acid decarboxylase; crosses blood brain barrier. Also inhibits GABA aminotransferase, as well as other pyridoxal-phosphate-requiring enzymes, by forming the 3-hydroxybenzylhydrazone of that cofactor.1