4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 51214
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC1c2c(C(C(=O)O)CC1)cccc2
• Canonical SMILES: O=C(NC1CCC(c2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)22-13-14-24(21-12-6-5-11-20(21)22)27-26(30)31-15-23-18-9-3-1-7-16(18)17-8-2-4-10-19(17)23/h1-12,22-24H,13-15H2,(H,27,30)(H,28,29)
• InChIKey: JEVWENZFSHWYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-1,2,3,4-tetrahydro-1-naphthylamine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16140289
• PubChem SID: 162055977
• PubChem CID: 50853301

CALCULATED PROPERTIES

• Acid pKa: 4.0466237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4698064
• LogD (pH = 7.4): 1.8028599
• Log P: 4.93458
• Molar Refractivity: 117.0329 cm^3
• Polarizability: 46.547832 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%