3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 103712
• Molecular Formular: C22H20O13
• Molecular Mass: 492.3864
• Monoisotopic Mass: 492.0903907
• SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
• Canonical SMILES: OCC1OC(C(C(C1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
• InChIKey: DGQLVPJVXFOQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: carmine
• Synonyms: Carminic Acid; Cochineal; Natural Red 4; Nacarat; CARMINE; C.I. 75470; CARMINIC ACID; CARMINATE BORAX

Database IDs

• CAS Number: 1260-17-9; 1390-65-4
• EC Number: 215-023-3; 215-724-4
• PubChem SID: 162103100
• PubChem CID: 14950

CALCULATED PROPERTIES

• Acid pKa: 2.2163415
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -2.0285447
• LogD (pH = 7.4): -2.8462205
• Log P: 1.0681282
• Molar Refractivity: 114.4903 cm^3
• Polarizability: 43.73635 Å^3
• Polar Surface Area: 242.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FH8891000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: Dye Content ~90%

DETAILS

MP Biomedicals - 05214774

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05214775

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152634

C.I. 75470

MP Biomedicals - 05206871

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154942

(C.I. 75470; Natural Red 4) Dye content: ~ 90%