1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopropane-1-carboxylic acid

• ChemBase ID: 38494
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: C1CC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO4/c21-17(22)19(9-10-19)20-18(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,20,23)(H,21,22)
• InChIKey: OPPOISJKHBLNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopropane-1-carboxylic acid
• Synonyms: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopropane-1-carboxylic acid; 1-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}cyclopropanecarboxylic acid; 1-Aminocyclopropane-1-carboxylic acid, N-FMOC protected 97%; N-Fmoc-1-Aminocyclopropanecarboxylic acid; Fmoc-1-aminocyclopropane-1-carboxylic acid; 1-(Fmoc-amino)cyclopropanecarboxylic acid; 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopropanecarboxylic acid; N-Fmoc-1-氨基环丙烷羧酸

Database IDs

• CAS Number: 116857-11-5; 126705-22-4
• MDL Number: MFCD00190873
• Beilstein Number: 9348574
• PubChem SID: 161001801; 24885850
• PubChem CID: 2736485

CALCULATED PROPERTIES

• Acid pKa: 3.6458466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3191537
• LogD (pH = 7.4): -0.1562214
• Log P: 3.1702645
• Molar Refractivity: 87.3342 cm^3
• Polarizability: 35.10655 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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: >95%; ≥95.0% (GC); 95+%; 97%
• Empirical Formula (Hill Notation): C19H17NO4

DETAILS

Sigma Aldrich - 68822

Packaging
1 g in poly tube