4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1,3,6,9,12-pentaene-5,11-dione

• ChemBase ID: 110821
• Molecular Formular: C28H24N2O7
• Molecular Mass: 500.49936
• Monoisotopic Mass: 500.15835112
• SMILES: Cc1c(NC2=C(C)c3c4C(=C(Nc5c(C)cc(O)cc5O)C(=O)C=c4oc3=CC2=O)C)c(O)cc(O)c1
• Canonical SMILES: Oc1cc(C)c(c(c1)O)NC1=C(C)c2c(=CC1=O)oc1=CC(=O)C(=C(c21)C)Nc1c(C)cc(cc1O)O
• InChI: InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
• InChIKey: VPEASJIRGSVXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1,3,6,9,12-pentaene-5,11-dione; 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione
• IUPAC Traditional name: 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1,3,6,9,12-pentaene-5,11-dione; 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione
• Synonyms: Orcein, for analysis; ORCEIN; 苔红素, for analysis

Database IDs

• CAS Number: 1400-62-0
• EC Number: 215-750-6
• MDL Number: MFCD00062310
• Merck Index: 146863
• PubChem SID: 162096553
• PubChem CID: 5386447

CALCULATED PROPERTIES

• Acid pKa: 9.096199
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 3.1731813
• LogD (pH = 7.4): 3.1646407
• Log P: 3.1732907
• Molar Refractivity: 146.3047 cm^3
• Polarizability: 51.40474 Å^3
• Polar Surface Area: 148.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

DETAILS

MP Biomedicals - 05216467

MP Biomedicals Rare Chemical collection