tert-butyl (3S)-3-bromopyrrolidine-1-carboxylate

• ChemBase ID: 299597
• Molecular Formular: C9H16BrNO2
• Molecular Mass: 250.13284
• Monoisotopic Mass: 249.03644076
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)Br
• Canonical SMILES: Br[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: QJTKPXFJOXKUEY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-bromopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-bromopyrrolidine-1-carboxylate
• Synonyms: (S)-(+)-1-Boc-3-bromopyrrolidine

Database IDs

• CAS Number: 569660-89-5
• MDL Number: MFCD17214728
• PubChem SID: 180685128
• PubChem CID: 34179480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8885015
• LogD (pH = 7.4): 1.8885015
• Log P: 1.8885015
• Molar Refractivity: 54.5819 cm^3
• Polarizability: 21.30328 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +33 (c=0.8 in chloroform)

Safety Information

• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36-50
• Safety Statements: 26-36-57-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H319-H400
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501

Product Information

• Purity: 95%