(1S,13R,14S,17R)-10-methoxy-4-(13C)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol

• ChemBase ID: 156423
• Molecular Formular: C18H21NO3
• Molecular Mass: 300.35689484
• Monoisotopic Mass: 300.15549838
• SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@@H]4C=C[C@@H]1O)[13CH3]
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@@H]4C=C[C@@H]1O)[13CH3]
• 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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12?,13-,17-,18-/m0/s1/i1+1
• InChIKey: OROGSEYTTFOCAN-ROCZRUKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13R,14S,17R)-10-methoxy-4-(^1^3C)methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-ol
• IUPAC Traditional name: (1S,13R,14S,17R)-10-methoxy-4-(^1^3C)methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-ol
• Synonyms: Codeine-N-methyl-13CD3 solution; Codeine-13C,d3 solution; 可待因-N-甲基-13CD3 溶液; 可待因-13C,d3 溶液

Database IDs

• EC Number: 200-659-6
• MDL Number: MFCD05664364
• PubChem SID: 162250561
• PubChem CID: 71312317

CALCULATED PROPERTIES

• Acid pKa: 13.78274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9427414
• LogD (pH = 7.4): -0.44837403
• Log P: 1.3429513
• Molar Refractivity: 84.6047 cm^3
• Polarizability: 32.610058 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 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
• Grade: drug standard
• Isotopic Purity: 99 atom % 13C; 99 atom % D