benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 139887
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1ccc(cc1)COC(=O)N1CCC[C@@H]1CO
• Canonical SMILES: OC[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m1/s1
• InChIKey: BJTNHGVCFWDNDP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-2-Hydroxymethylpyrrolidine-1-carboxylic acid benzyl ester; Z-D-Prolinol; (R)-2-羟甲基吡咯烷-1-羧酸苄酯; Z-D-脯氨醇

Database IDs

• CAS Number: 72597-18-3
• MDL Number: MFCD02683223
• PubChem SID: 24885142; 162234134
• PubChem CID: 5314177

CALCULATED PROPERTIES

• Acid pKa: 15.0902405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5362905
• LogD (pH = 7.4): 1.5362905
• Log P: 1.5362905
• Molar Refractivity: 63.999 cm^3
• Polarizability: 25.013958 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.135 g/mL at 25 °C
• Refractive Index: n20/D 1.5396

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17NO3

DETAILS

Sigma Aldrich - 673102

Packaging
1 g in glass bottle