2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methoxybenzoic acid

• ChemBase ID: 38812
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c1(cccc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C23H19NO5/c1-28-20-12-6-11-18(22(25)26)21(20)24-23(27)29-13-19-16-9-4-2-7-14(16)15-8-3-5-10-17(15)19/h2-12,19H,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: XOORNHZYVFASIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methoxybenzoic acid; 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-methoxybenzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methoxybenzoic acid
• Synonyms: Fmoc-2-amino-3-methoxybenzoic acid; 2-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-3-METHOXY-BENZOIC ACID

Database IDs

• CAS Number: 372144-26-8
• MDL Number: MFCD02682213
• PubChem SID: 161002119
• PubChem CID: 22569031

CALCULATED PROPERTIES

• Acid pKa: 2.9869554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0415993
• LogD (pH = 7.4): 1.0399235
• Log P: 4.51605
• Molar Refractivity: 109.2764 cm^3
• Polarizability: 42.383747 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%