benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 142670
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1ccc(cc1)COC(=O)N1CC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m0/s1
• InChIKey: MBLJFGOKYTZKMH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• Synonyms: (S)-N-Z-3-Pyrrolidinol; (S)-1-Carbobenzoxy-3-pyrrolidinol; (S)-1-Benzyloxycarbonyl-3-pyrrolidinol; (S)-(+)-1-Cbz-3-pyrrolidinol; (S)-(+)-1-Z-3-pyrrolidinol; (S)-(-)-1-Benzyloxycarbonyl-3-hydroxypyrrolidine; (S)-(+)-1-Cbz-3-Pyrrolidinol; (S)-1-苄氧羰基-3-羟基吡咯烷; (S)-(+)-1-Cbz-3-羟基吡咯烷

Database IDs

• CAS Number: 100858-32-0
• MDL Number: MFCD07784363
• PubChem SID: 162236896; 24884054
• PubChem CID: 13438604

CALCULATED PROPERTIES

• Acid pKa: 14.823066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0189279
• LogD (pH = 7.4): 1.0189279
• Log P: 1.0189279
• Molar Refractivity: 59.3544 cm^3
• Polarizability: 23.177343 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-77 °C; 71-77°C
• Optical Rotation: [α]20/D +21°, c = 1 in chloroform; +21 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45-60; 26-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - 654663

Packaging
1, 5 g in glass bottle