tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 15475
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C1C(CN(C1)C(=O)OC(C)(C)C)CO
• Canonical SMILES: OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3
• InChIKey: HKIGXXRMJFUUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: 3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-Boc-3-(Hydroxymethyl)pyrrolidine; tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate; 1-Boc-3-hydroxymethylpyrrolidine; (±)-1-Boc-3-pyrrolidinemethanol; N-Boc-DL-beta-prolinol

Database IDs

• CAS Number: 114214-69-6
• MDL Number: MFCD02179040
• PubChem SID: 160978782
• PubChem CID: 5237175

CALCULATED PROPERTIES

• Acid pKa: 15.428293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46596298
• LogD (pH = 7.4): 0.46596298
• Log P: 0.46596298
• Molar Refractivity: 53.531 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

• Boiling Point: 285-291°C
• Density: 1.089
• Hydrophobicity(logP): 0.841

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C10H19NO3

DETAILS

Sigma Aldrich - ADE000016

Other Notes
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