(1S,5R,13R,17R)-10-methoxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

• ChemBase ID: 156402
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C
• InChI: InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
• InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,17R)-10-methoxy-4-(^2H₃)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
• IUPAC Traditional name: (1S,5R,13R,17R)-10-methoxy-4-(^2H₃)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
• Synonyms: Hydrocodone-N-methyl-d3 solution; Hydrocodone-N-methyl-d3 solution; Hydrocodone-d3 solution; 氢可酮-N-甲基-d3 溶液; 氢可酮-N-甲基-d3 溶液; 氢可酮-d3 溶液

Database IDs

• CAS Number: 136765-36-1
• MDL Number: MFCD00673280
• PubChem SID: 24882036; 162250540; 24882035
• PubChem CID: 16217589

CALCULATED PROPERTIES

• Acid pKa: 18.002748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.998823
• LogD (pH = 7.4): 0.7307476
• Log P: 1.960304
• Molar Refractivity: 82.7447 cm^3
• Polarizability: 32.38392 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 20 °C; 52 °F; 68 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: analytical standard, for drug analysis
• Isotopic Purity: 99 atom % D
• Empirical Formula (Hill Notation): C18D3H18NO3