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

• ChemBase ID: 150761
• 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-/m0/s1
• InChIKey: BJTNHGVCFWDNDP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: N-Cbz-L-prolinol; Z-L-Prolinol; N-Cbz-L-脯氨醇; Z-L-脯氨醇

Database IDs

• CAS Number: 6216-63-3
• MDL Number: MFCD02683224
• PubChem SID: 24873663; 162244921
• PubChem CID: 11096562

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

• Boiling Point: 160 °C/0.8 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.196 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

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

DETAILS

Sigma Aldrich - 512966

Packaging
1 g in glass bottle