(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one; (2R,3R)-2,3-dihydroxybutanedioic acid

• ChemBase编号: 153412
• 分子式: C22H27NO9
• 平均质量: 449.45108
• 单一同位素质量: 449.16858145
• SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C
• InChI: InChI=1S/C18H21NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,17-,18-;1-,2-/m01/s1
• InChIKey: OJHZNMVJJKMFGX-BWCYBWMMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,17R)-10-methoxy-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-trien-14-one; (2R,3R)-2,3-dihydroxybutanedioic acid
• IUPAC传统名: L(+)-tartaric acid; hydrocodone
• 别名: 4,5-Epoxy-3-methoxy-17-methyl-5α-morphinan-6-one (2R,3R)-2,3-dihydroxybutanedioate (1:1); Hydrocodone (+)-bitartrate salt

登记号

• CAS号: 143-71-5
• EC号: 205-608-1
• MDL号: MFCD00078557
• PubChem SID: 24895519; 162247551
• PubChem CID: 5463977

理论计算性质

• Acid pKa: 18.002748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.998823
• LogD (pH = 7.4): 0.7307476
• Log P: 1.960304
• 摩尔折射率: 82.7447 cm^3
• 极化性: 32.383915 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble; H2O: soluble62 mg/mL

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• Empirical Formula (Hill Notation): C18H21NO3 · C4H6O6

详细说明

Sigma Aldrich - H4516

Biochem/physiol Actions
μ opioid receptor agonist; narcotic analgesic and antitussive.