tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 68615
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1(C(CCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3
• InChIKey: BFFLLBPMZCIGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: 1-Boc-(2-Hydroxymethyl)pyrrolidine; 2-Hydroxymethylpyrrolidine-1-carboxylic acid tert butyl ester; 1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine; (±)-1-Boc-pyrrolidine-2-methanol; tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate; (+/-)-1-Boc-吡咯烷-2-甲醇

Database IDs

• CAS Number: 170491-63-1; 69610-40-8
• MDL Number: MFCD01456556
• PubChem SID: 162034345
• PubChem CID: 550865

CALCULATED PROPERTIES

• Acid pKa: 15.09024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• Molar Refractivity: 53.192 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

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: 95+%; 97%; 98%