(3R)-1-benzylpiperidin-3-ol

• ChemBase编号: 89087
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: N1(Cc2ccccc2)CCC[C@H](C1)O
• Canonical SMILES: O[C@@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m1/s1
• InChIKey: UTTCOAGPVHRUFO-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-benzylpiperidin-3-ol
• IUPAC传统名: (3R)-1-benzylpiperidin-3-ol
• 别名: (R)-1-苄基-3-哌啶醇; (R)-(-)-1-苄基-3-羟基哌啶; (R)-1-Benzyl-3-piperidinol; (R)-1-Benzyl-3-piperidinol; (R)-(-)-1-Benzyl-3-hydroxypiperidine; (R)-1-Benzylpiperidin-3-ol; (R)-(-)-1-Benzyl-3-hydroxypiperidine; (R)-1-(Phenylmethyl)-3-piperidinol; (R)-1-BENZYL-3-HYDROXYPIPERIDINE

登记号

• CAS号: 91599-81-4
• MDL号: MFCD00274307
• PubChem SID: 162075973; 24869035
• PubChem CID: 693761

理论计算性质

• Acid pKa: 14.885864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5069664
• LogD (pH = 7.4): 0.08998696
• Log P: 1.6901051
• 摩尔折射率: 58.1042 cm^3
• 极化性: 22.809 Å^3
• 极化表面积: 23.47 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

• 沸点: 275 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.07 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.547(lit.)
• 比旋光度: [α]24/D -12°, c = 1 in methanol

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38; 36/37/38
• 安全公开号: 26-37; 26-45
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H17NO

详细说明

Sigma Aldrich - 455172

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B288655

(R)-1-Benzyl-3-piperidinol is a benzylpiperidine derivative with hypotensive affects. (R)-1-Benzyl-3-piperidinol is used in the preparation of in vivo probes for measuring endogenous acetylcholine levels.

参考文献

• Muto, K. et al.: Arzneim.-Forsch., 38, 1662 (1988)
• Skaddan, M.B. et al.: J. Med. Chem., 43, 4552 (1988)