(2S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 39123
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: S1[C@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCS[C@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
• InChIKey: HYAXPNDMEODKHI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid
• Synonyms: Boc-(R)-thiazolidine-2-carboxylic acid; (S)-3-Boc-thiazolidine-2-carboxylic acid; (S)-3-Boc-噻唑烷基-2-羧酸

Database IDs

• CAS Number: 891192-95-3
• MDL Number: MFCD02682342; MFCD02682344
• PubChem SID: 161002430
• PubChem CID: 14775612

CALCULATED PROPERTIES

• Acid pKa: 3.6502552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5676836
• LogD (pH = 7.4): -2.0456643
• Log P: 1.2791705
• Molar Refractivity: 55.9837 cm^3
• Polarizability: 22.183125 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C
• Optical Rotation: -47 (c=5 in methanol)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%