(1r,4r)-4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 38513
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1C[C@@H](CC[C@H]1CNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H25NO4/c25-22(26)16-11-9-15(10-12-16)13-24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26)/t15-,16-
• InChIKey: MLMIBGARTUSGND-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid
• Synonyms: N-Fmoc-tranexamic acid; trans-4-(Fmoc-aminomethyl)cyclohexanecarboxylic acid; Fmoc-trans-4-(aminomethyl)-cyclohexane-1-carboxylic acid; N-Fmoc-氨甲环酸; 反式-4-(N-芴甲氧羰基氨基甲基)环己烷甲酸

Database IDs

• CAS Number: 167690-53-1
• MDL Number: MFCD00273480
• PubChem SID: 161001820; 24881089
• PubChem CID: 2756125

CALCULATED PROPERTIES

• Acid pKa: 4.1737113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9920008
• LogD (pH = 7.4): 1.2844268
• Log P: 4.3355975
• Molar Refractivity: 105.9835 cm^3
• Polarizability: 42.476418 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% (HPLC)
• Empirical Formula (Hill Notation): C23H25NO4

DETAILS

Sigma Aldrich - 58446

Packaging
5 g in poly bottle