bis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate

• ChemBase编号: 131542
• 分子式: C34H50N2O15S
• 平均质量: 758.8302
• 单一同位素质量: 758.29318991
• SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.O.O.O.O.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.O.O.O.O.O
• InChI: InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
• InChIKey: GRVOTVYEFDAHCL-RTSZDRIGSA-N

名称和登记号

名称

• IUPAC标准名: bis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate
• IUPAC传统名: bis(morph) sulfuric acid pentahydrate
• 别名: 吗啡五水硫酸盐; 吗啡 硫酸盐 五水合物; Morphine sulfate salt pentahydrate; Morphine hemi[sulfate pentahydrate]

登记号

• CAS号: 6211-15-0
• EC号: 200-582-8
• MDL号: MFCD00150902
• PubChem SID: 162225820
• PubChem CID: 6321225

理论计算性质

• Acid pKa: 10.2556095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0906866
• LogD (pH = 7.4): -0.60061675
• Log P: 0.8952108
• 摩尔折射率: 80.1224 cm^3
• 极化性: 30.698988 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: ethanol: soluble1.8 mg/mL; H2O: soluble64 mg/mL

安全信息

• RTECS编号: QC8760000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 毒品管制信息: USDEA Schedule II; Home Office Schedule 2; regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (HPLC)
• 级别: analytical standard, for drug analysis
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C34H40N2O10S · 5H2O

详细说明

Sigma Aldrich - M8777

Biochem/physiol Actions
Narcotic analgesic; prototypic μ opioid receptor agonist; also agonist at κ opioid receptors.