2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

• ChemBase ID: 130409
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: Oc1c(c(O)cc(c1)CCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C
• Canonical SMILES: CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
• InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• IUPAC Traditional name: cannabidiol
• Synonyms: Cannabidiol; CBD; Cannabidiol solution; Cannabidiol; 大麻二酚 溶液

Database IDs

• CAS Number: 13956-29-1
• EC Number: 200-659-6; 200-578-6
• MDL Number: MFCD00869597
• PubChem SID: 162224688; 24892861
• PubChem CID: 644019
• Chemspider ID: 24593618
• DrugBank ID: none
• Unique Ingredient Identifier: 19GBJ60SN5
• Wikipedia Title: Cannabidiol

CALCULATED PROPERTIES

• Acid pKa: 9.12873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3250995
• LogD (pH = 7.4): 6.3172107
• Log P: 6.325201
• Molar Refractivity: 98.5309 cm^3
• Polarizability: 37.903954 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 66°C (150.8°F)
• Boiling Point: 180°C (356°F) (; Range: 160°C-180°C)
• Flash Point: 11 °C; 14 °C; 51.8 °F; 57.2 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1170; 1230
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; 11-23/24/25-39/23/24/25
• Safety Statements: 7-16; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H301-H311-H331-H370
• GHS Precautionary statements: P210; P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2; UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Pharmacology Properties

• Legal Status: Schedule II (Can)
• Gene Information: human ... CNR2(1269)rat ... Cnr1(25248)

Product Information

• Purity: ≥98.5% (HPLC); 96.5
• Concentration: ~1 mg/mL in ethanol; ~10 mg/mL in ethanol; 1.0 mg/mL in methanol; 1.0 mg/mL±5% in methanol
• Grade: analytical standard, for drug analysis
• Suitability: corresponds for H-NMR; corresponds to standard for H-NMR
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H30O2

DETAILS

Sigma Aldrich - 90899

Packaging
ampoule contains 1.2mL solution

Sigma Aldrich - 51853

Packaging
ampoule contains 1.2mL solution