[4-(aminomethyl)phenyl]methanol

• ChemBase编号: 58816
• 分子式: C8H11NO
• 平均质量: 137.17904
• 单一同位素质量: 137.08406398
• SMILES: c1(ccc(cc1)CO)CN
• Canonical SMILES: NCc1ccc(cc1)CO
• InChI: InChI=1S/C8H11NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6,9H2
• InChIKey: WMOUKOAUAFESMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(aminomethyl)phenyl]methanol
• IUPAC传统名: [4-(aminomethyl)phenyl]methanol
• 别名: N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide Dihydrochloride; 1400W; N-(3-(Aminomethyl)benzyl)acetamidine Dihydrochloride; [4-(Aminomethyl)phenyl]methanol; 4-(Aminomethyl)benzyl alcohol 97%; (4-(AMinoMethyl)phenyl)Methanol; (4-AMINOMETHYL-PHENYL)-METHANOL; 4-Aminomethylbenzyl alcohol

登记号

• CAS号: 214358-33-5; 34403-46-8; 39895-56-2
• MDL号: MFCD06213766
• PubChem SID: 162063579
• PubChem CID: 6496943

理论计算性质

• Acid pKa: 15.005069
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.6556318
• LogD (pH = 7.4): -1.7116555
• Log P: 0.33166447
• 摩尔折射率: 41.3473 cm^3
• 极化性: 16.156628 Å^3
• 极化表面积: 46.25 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: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 213-220°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - A614250

A selective inducible nitric oxide synthase (iNOS) inhibitor. A long-acting human iNOS inhibitor possessing an IC50 value of 2.0uM.

参考文献

• Garvey, E.P., et al.: J. Biol. Chem., 272, 4959 (1997)
• Thomsen, L.L., et al.: Cancer Res., 57, 3300 (1997)