[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid

• ChemBase编号: 105475
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: CN(C)CCC(c1ccc(Cl)cc1)c1ncccc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: DBAKFASWICGISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid
• IUPAC传统名: butenedioic acid; chlorpheniramine; butenedioic acid; hayon
• 别名: P-CHLORO-(2-DIMETHYLAMINOETHYL)BENZYL)BENZYLPYRIDINE MALEATE; (±)-Chlorpheniramine maleate salt; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid; Allerclor; Allergin; Allergisan; Alunex; Antagonate; Carbinoxamide Maleate; Chlormene; dl-2-(p-Chloro-a-2-(Dimethylamino)Ethylbenzyl)pyridine Bimaleate; CHLORPHENIRAMINE MALEATE

登记号

• CAS号: 113-92-8; 7054-11-7
• EC号: 204-037-5
• MDL号: MFCD00069225; MFCD00039125
• PubChem SID: 162092131
• PubChem CID: 6433151

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20455076
• LogD (pH = 7.4): 1.5225012
• Log P: 3.584951
• 摩尔折射率: 80.8503 cm^3
• 极化性: 31.551079 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 112 - 115°C; 130-135 °C(lit.); 132-134°C
• 疏水性(logP): 0.0

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: US6475000; US6504000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 25; R:22
• 安全公开号: 36/37/39-45; S:36/37/39
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310

产品相关信息

• 纯度: 95%
• Pharmacopeia Traceability: traceable to BP 81; traceable to PhEur C1800000; traceable to USP 1123102
• Empirical Formula (Hill Notation): C16H19ClN2 · C4H4O4

详细说明

MP Biomedicals - 05203819

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02190325

Antihistaminic

Sigma Aldrich - 76456

Biochem/physiol Actions
H1 Histamine receptor antagonist.