(3R)-1-[(benzyloxy)carbonyl]pyrrolidin-3-aminium
Basic information
- CAS
122536-73-6- Standard SMILES
[NH3+][C@@H]1CCN(C(=O)OCc2ccccc2)C1- InChIKey
FPXJNSKAXZNWMQ-LLVKDONJSA-O- Molecular formula
- C12H17N2O2+
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.12900279
Names & identifiers
- Preferred name
- (3R)-1-[(benzyloxy)carbonyl]pyrrolidin-3-aminium
- IUPAC
- [(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]azanium
- English name
- (R)-3-Amino-1-Cbz-pyrrolidine
- Molecular formula
- C12H16N2O2
- Molecular weight
- 220.27
Names & synonyms
DTXSID009241961-[(Benzyloxy)carbonyl]pyrrolidin-3-aminium(3R)-1-[(benzyloxy)carbonyl]pyrrolidin-3-aminiumbenzyl (R)-3-aminopyrrolidine-1-carboxylate(R)-N-Cbz-3-aminopyrrolidine(R)-3-Amino-1-Cbz-pyrrolidine(3R)-1-N-Cbz-3-Aminopyrrolidine(R)-3-AMINO-1-N-CBZ-PYRROLIDINE(R)-(-)-1-CBZ-3-AMINOPYRROLIDINE(R)-1-N-Cbz-3-Aminopyrrolidine HCl(R)-3-Amino-1-N-Cbz-pyrrolidine,98%e.e.(R)-(?)-1-Cbz-3-aminopyrrolidine
Show more names
(R)-1-BENZYLOXYCARBONYL-3-AMINOPYRROLIDINE
Database identifiers
- CAS
122536-73-6- PubChem CID
- 7128396
- DTXSID
DTXSID00924196
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 1
- Complexity
- 239
Physicochemical properties
- Melting point
- 310 · 310-316℃
- Boiling point
- 315 °C · 315 °C
- Density
- 1.155 g/mL · 1.155 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.548
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 9.52 · 9.52±0.20(Predicted)
- Appearance
- Colorless to light yellow Liquid
- optical activity
- Consistent with structure
- Sensitive
- Air Sensitive
- 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-/m1/s1
- InChIKey
- FPXJNSKAXZNWMQ-LLVKDONJSA-N
- SMILES
- N[C@@H]1CCN(C1)C(=O)OCc2ccccc2
- CAS DataBase Reference
- 122536 · 122536-73-6(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(R)-()-1-Cbz-3-aminopyrrolidine can be used:In one of the key synthetic steps for the preparations of AZ82, a KIFC1-specific inhibitor for cancer therapy.As a key intermediate in the synthesis of N6-substituted adenosine analogs as potent A1AR agonists.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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