(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-2-carboxylic acid

• ChemBase ID: 39152
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: C1CN([C@@H]1C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO4/c21-18(22)17-9-10-20(17)19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m0/s1
• InChIKey: BXRZCDISGRVJCA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-2-carboxylic acid
• Synonyms: 1-Fmoc-L-azetidine-2-carboxylic acid; 1-Fmoc-(S)-azetidine-2-carboxylic acid; Fmoc-(S)-azetidine-2-carboxylic acid; 1-氯甲酸芴甲酯-L-吖丁啶-2-羧酸; 1-氯甲酸芴甲酯-(S)-吖丁啶-2-羧酸

Database IDs

• CAS Number: 136552-06-2
• MDL Number: MFCD01320843
• PubChem SID: 161002459; 24886072
• PubChem CID: 2734468

CALCULATED PROPERTIES

• Acid pKa: 3.691666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99376184
• LogD (pH = 7.4): -0.5081918
• Log P: 2.80062
• Molar Refractivity: 87.6216 cm^3
• Polarizability: 35.10655 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C19H17NO4

DETAILS

Sigma Aldrich - 70238

Packaging
500 mg in poly tube