1H-pyrazole-1-carboximidamide hydrochloride

• ChemBase编号: 136469
• 分子式: C4H7ClN4
• 平均质量: 147.57083484
• 单一同位素质量: 147.03927876
• SMILES: c1cnn(c1)[13C](=N)N.Cl
• Canonical SMILES: N[13C](=N)n1cccn1.Cl
• InChI: InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H/i4+1
• InChIKey: RBZRMBCLZMEYEH-VZHAHHFWSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrazole-1-carboximidamide hydrochloride
• IUPAC传统名: pyrazole-1-carboximidamide hydrochloride
• 别名: 1-Amidino-13C-pyrazole hydrochloride; Praxadine (carboxyamidino-13C); 1H-Pyrazole-1-carboxyamidine-13C hydrochloride

登记号

• MDL号: MFCD19704800
• PubChem SID: 162230739
• PubChem CID: 71309838

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.023038
• LogD (pH = 7.4): -2.9274862
• Log P: -0.60894513
• 摩尔折射率: 50.9014 cm^3
• 极化性: 10.861246 Å^3
• 极化表面积: 67.69 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: 167-170 °C(lit.)
• 质量偏移: M+1

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41-43-48/22-52/53
• 安全公开号: 22-26-36/37/39-61
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H317-H318-H373-H412
• GHS警示性声明: P273-P280-P305 + P351 + P338

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 147.56 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H7ClN4

详细说明

Sigma Aldrich - 750891

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.