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

• ChemBase ID: 130677
• Molecular Formular: C34H40N2O10S
• Molecular Mass: 668.7538
• Monoisotopic Mass: 668.24036649
• 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.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
• InChI: InChI=1S/2C17H19NO3.H2O4S/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)/t2*10-,11+,13-,16-,17-;/m00./s1
• InChIKey: USAHOPJHPJHUNS-IFCNUISUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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
• IUPAC Traditional name: bis(morph); sulfuric acid
• Synonyms: Morphine sulfate salt solution; 吗啡 硫酸盐 溶液

Database IDs

• CAS Number: 64-31-3
• EC Number: 200-659-6
• MDL Number: MFCD00069309
• PubChem SID: 162224955
• PubChem CID: 16051935

CALCULATED PROPERTIES

• Acid pKa: 10.2556095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0906866
• LogD (pH = 7.4): -0.60061675
• Log P: 0.8952108
• Molar Refractivity: 80.1224 cm^3
• Polarizability: 30.698988 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1; 2
• 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: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-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: Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; USDEA Schedule II; Home Office Schedule 2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.5% (HPLC)
• Concentration: ~1 mg/mL in methanol; 1.0 mg/mL±5% in methanol
• Grade: analytical standard, for drug analysis; drug standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C34H38N2O6 · H2SO4

DETAILS

Sigma Aldrich - 94775

Packaging
ampoule contains 1.2mL solution