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

• ChemBase ID: 140901
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1ccc(cc1)COC(=O)N1CC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2/t11-/m0/s1
• InChIKey: FPXJNSKAXZNWMQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-aminopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-aminopyrrolidine-1-carboxylate
• Synonyms: (S)-(+)-1-Cbz-3-aminopyrrolidine; (S)-(+)-1-Benzyloxycarbonyl-3-aminopyrrolidine; (S)-(+)-3-Amino-1-(benzyloxycarbonyl)pyrrolidine; (S)-1-Benzyloxycarbonyl-3-aminopyrrolidine; (S)-(+)-1-Cbz-3-aminopyrrolidine; (S)-1-苄氧羰基-3-氨基吡咯烷; (S)-(+)-1-Cbz-3-氨基吡咯烷

Database IDs

• CAS Number: 122536-72-5
• MDL Number: MFCD06858462
• PubChem SID: 24884455; 162235139
• PubChem CID: 1519355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0626266
• LogD (pH = 7.4): -1.0303353
• Log P: 0.91204613
• Molar Refractivity: 61.0119 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310-316°C
• Boiling Point: 315 °C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.155; 1.155 g/mL at 25 °C
• Refractive Index: 1.5400; n20/D 1.548
• Optical Rotation: +5 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C12H16N2O2

DETAILS

Sigma Aldrich - 660051

Packaging
1 g in glass bottle