3-methyl-1,2-thiazol-5-amine hydrochloride

• ChemBase编号: 144924
• 分子式: C4H7ClN2S
• 平均质量: 150.62978
• 单一同位素质量: 150.00184691
• SMILES: Cc1cc(sn1)N.Cl
• Canonical SMILES: Cc1nsc(c1)N.Cl
• InChI: InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H
• InChIKey: ZRTGHKVPFXNDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1,2-thiazol-5-amine hydrochloride
• IUPAC传统名: 3-methyl-1,2-thiazol-5-amine hydrochloride
• 别名: 5-氨基-3-甲基异噻唑 盐酸盐; 5-Amino-3-methyl-isothiazole hydrochloride; 3-Methyl-5-isothiazolamine Hydrochloride; 5-Amino-3-methylisothiazole Hydrochloride; 3-methylisothiazol-5-amine hydrochloride

登记号

• CAS号: 52547-00-9
• EC号: 257-997-2
• MDL号: MFCD00012716
• Beilstein号: 3689447
• PubChem SID: 162239136; 24849552; 24846190
• PubChem CID: 2723918

理论计算性质

• Acid pKa: 19.502537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33199728
• LogD (pH = 7.4): 0.4102055
• Log P: 0.41129947
• 摩尔折射率: 30.4508 cm^3
• 极化性: 11.034029 Å^3
• 极化表面积: 38.91 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: 239 - 241°C; 300 °C(lit.)
• 疏水性(logP): 0.643

安全信息

• RTECS编号: NX8150300
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥90% (AT); 95%; 97%
• 级别: technical
• 成盐信息: HCl
• 杂质: ~10% NH4Cl
• Empirical Formula (Hill Notation): C4H6N2S · HCl

详细说明

Sigma Aldrich - 155640

包装
5, 25 g in glass bottle
Application
Used for pharmacological studies as a precursor for:
• MMP12 inhibitors1
• Aurora kinase inhibitors2
• N-Heterocyclic indolyl glyoxylamides as anticancer agents3

Sigma Aldrich - 08493

Application
Used for pharmacological studies as a precursor for:
• MMP12 inhibitors1
• Aurora kinase inhibitors2
• N-Heterocyclic indolyl glyoxylamides as anticancer agents3