2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one hydrochloride

• ChemBase编号: 103999
• 分子式: C4H8ClN3O
• 平均质量: 149.57882
• 单一同位素质量: 149.03558957
• SMILES: Cl.CN1CC(=O)N=C1N
• Canonical SMILES: O=C1N=C(N(C1)C)N.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
• InChIKey: PJYONPGZTHDDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one hydrochloride
• IUPAC传统名: creatinine hydrochloride
• 别名: 2-氨基-1-甲基-2-咪唑啉-4-酮; 肌酸酐 盐酸盐; 2-Amino-1-methyl-2-imidazolin-4-one hydrochloride; Creatinine hydrochloride; 2-Amino-1-methyl-2-imidazolin-4-one; CREATININE; CREATININE HCl

登记号

• CAS号: 19230-81-0
• EC号: 242-898-9
• MDL号: MFCD00134958
• PubChem SID: 24892848; 162091548
• PubChem CID: 87972

理论计算性质

• Acid pKa: 5.9661527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• Log P: -1.4594195
• 摩尔折射率: 28.32 cm^3
• 极化性: 10.516907 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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

• Empirical Formula (Hill Notation): C4H7N3O · HCl

详细说明

MP Biomedicals - 02153916

Hydrochloride Crystalline

MP Biomedicals - 05215903

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C6257

包装
100 g in poly bottle
Application
Reactant for:
• Catalytic hydrogenation of acylguanidines1
• Strong binding of alkylguanidinium ions by molecular tweezers for a selective arginine receptor molecule2
• Investigations of drug distribution in the body after oral administration to rats3