(1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide hydrate dihydrochloride

• ChemBase编号: 154190
• 分子式: C14H25Cl2N3O2
• 平均质量: 338.2732
• 单一同位素质量: 337.13238242
• SMILES: C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1.O.Cl.Cl
• Canonical SMILES: C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N.O.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH.H2O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H;1H2/t10-,11-,12-;;;/m1.../s1
• InChIKey: BLQHLDXMMWHXIT-QBMZZXCOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide hydrate dihydrochloride
• IUPAC传统名: (1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide hydrate dihydrochloride
• 别名: (R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide dihydrochloride; Y-27632 dihydrochloride

登记号

• CAS号: 129830-38-2
• MDL号: MFCD03490488
• PubChem SID: 162248329; 24277699
• PubChem CID: 9797929

理论计算性质

• Acid pKa: 13.44126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.010109
• LogD (pH = 7.4): -1.4054664
• Log P: 1.3447734
• 摩尔折射率: 72.4429 cm^3
• 极化性: 27.996195 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble14 mg/mL
• 外观: white to beige powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302 + H312 + H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ROCK1(6093), ROCK2(9475)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H21N3O · 2HCl

详细说明

Sigma Aldrich - Y0503

Legal Information
Sold under license from Mitsubishi Pharma Corporation
Biochem/physiol Actions
Y-27632 is highly potent, cell-permeable, selective ROCK (Rho-associated coiled coil forming protein serine/threonine kinase) inhibitor. Ki = 140 nM for p160ROCK. Y-27632 also inhibits ROCK-II with equal potency. The inhibition is competitive with respect to ATP.