3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoic acid

• ChemBase ID: 38835
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1ccc(cc1CNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(NCc1cccc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
• InChIKey: VODSFAVGEJUBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoic acid; 3-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]benzoic acid
• IUPAC Traditional name: 3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoic acid
• Synonyms: 3-(Fmoc-aminomethyl)benzoic acid; Fmoc-Mamb-OH; 3-(((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)Methyl)benzoic; 3-(Fmoc-氨甲基)苯甲酸

Database IDs

• CAS Number: 155369-11-2
• MDL Number: MFCD00273463
• Beilstein Number: 6825025
• PubChem SID: 161002142; 24871643
• PubChem CID: 2756080

CALCULATED PROPERTIES

• Acid pKa: 4.03042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9003267
• LogD (pH = 7.4): 1.2392629
• Log P: 4.3806257
• Molar Refractivity: 105.8674 cm^3
• Polarizability: 41.722977 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0%; 97%
• Empirical Formula (Hill Notation): C23H19NO4

DETAILS

Sigma Aldrich - 47974

Packaging
1 g in poly bottle