2-{4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxy}acetic acid

• ChemBase ID: 152397
• Molecular Formular: C32H29NO7
• Molecular Mass: 539.57516
• Monoisotopic Mass: 539.19440227
• SMILES: COc1ccc(c(c1)OC)C(c1ccc(cc1)OCC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)C(c1ccc(cc1)OCC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: UPMGJEMWPQOACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-[(2,4-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})methyl]phenoxyacetic acid
• Synonyms: Rink amide linker; 4-[(2,4-Dimethoxyphenyl)(Fmoc-amino)methyl]phenoxyacetic acid; Rink amide 连接剂; 4-[(2,4-二甲氧基苯基)(Fmoc-氨基)甲基]苯氧乙酸; 4-[(2,4-二甲氧基苯基)(Fmoc-氨基)甲基]苯氧基乙酸

Database IDs

• CAS Number: 145069-56-3
• MDL Number: MFCD00153509
• Beilstein Number: 5841553
• PubChem SID: 162246542; 24864194
• PubChem CID: 2761459

CALCULATED PROPERTIES

• Acid pKa: 3.3837736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4091702
• LogD (pH = 7.4): 2.1052918
• Log P: 5.5122523
• Molar Refractivity: 148.3682 cm^3
• Polarizability: 58.88605 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~180 °C (dec.); ca 180°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 98+%
• Empirical Formula (Hill Notation): C32H29NO7

DETAILS

Sigma Aldrich - 38784

Packaging
5 g in glass bottle