2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-dicarboxylic acid

• ChemBase ID: 148634
• Molecular Formular: C25H30O5
• Molecular Mass: 410.5027
• Monoisotopic Mass: 410.20932406
• SMILES: CC1(c2cc(cc(c2Oc2c1cc(cc2C(=O)O)C(C)(C)C)C(=O)O)C(C)(C)C)C
• Canonical SMILES: OC(=O)c1cc(cc2c1Oc1c(cc(cc1C2(C)C)C(C)(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H30O5/c1-23(2,3)13-9-15(21(26)27)19-17(11-13)25(7,8)18-12-14(24(4,5)6)10-16(22(28)29)20(18)30-19/h9-12H,1-8H3,(H,26,27)(H,28,29)
• InChIKey: VJSNHUACDSJJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-dicarboxylic acid
• IUPAC Traditional name: 2,7-di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid
• Synonyms: 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid; 2,7-二叔丁基-9,9-二甲基氧杂蒽-4,5-二羧酸

Database IDs

• CAS Number: 130525-39-2
• MDL Number: MFCD00134495
• Beilstein Number: 4210983
• PubChem SID: 24863626; 162242809
• PubChem CID: 3293914

CALCULATED PROPERTIES

• Acid pKa: 3.2535622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7091458
• LogD (pH = 7.4): -0.13060921
• Log P: 6.584426
• Molar Refractivity: 127.3403 cm^3
• Polarizability: 44.594315 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C25H30O5

DETAILS

Sigma Aldrich - 379379

包装
1 g in glass bottle

Sigma Aldrich - 34685

Other Notes
Building block for preparing molecular hosts1