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(R)-3-(Boc-Amino)Pyrrolidine

  • Name (R)-3-(Boc-Amino)Pyrrolidine
  • EINECS-0
  • CAS No. 122536-77-0
  • Density1.04 g/cm3
  • PSA50.36000
  • LogP1.59270
  • Solubilitysoluble in water
  • Melting Point50 °C
  • FormulaC9H18N2O2
  • Boiling Point286.4 °C at 760mmHg
  • Molecular Weight186.254
  • Flash Point127 °C
  • Transport InformationUN 3259
  • AppearanceWhite or cream-colored powder
  • Safety26
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 122536-77-0 ((R)-3-(Boc-amino)pyrrolidine)
  • Hazard SymbolsIrritantXi,CorrosiveC
  • SynonymsIrritantXi,CorrosiveC
  • Article Data7

(R)-3-(Boc-Amino)Pyrrolidine Specification

The IUPAC name of (R)-3-(Boc-Amino)Pyrrolidine is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate. With the CAS registry number 122536-77-0, it is also named as (3R)-(+)-(tert-Butoxycarbonylamino)pyrrolidine. The product's categories are N-BOC; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Pharmacetical; Pyrrole & Pyrrolidine & Pyrroline; Heterocyclic Compounds; Benzenes; 3-Aminopyrrolidines; Amines (Chiral); Chiral 3-Aminopyrrolidines; Chiral Building Blocks; Synthetic Organic Chemistry. It is white or cream-colored powder which is sensitive to air. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of (R)-3-(Boc-Amino)Pyrrolidine can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -1.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.48; (13)Molar Refractivity: 50.81 cm3; (14)Molar Volume: 178.7 cm3; (15)Polarizability: 20.14×10-24 cm3; (16)Surface Tension: 35.7 dyne/cm; (17)Enthalpy of Vaporization: 52.56 kJ/mol; (18)Vapour Pressure: 0.00264 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 186.136828; (22)MonoIsotopic Mass: 186.136828; (23)Topological Polar Surface Area: 50.4; (24)Heavy Atom Count: 13; (25)Complexity: 187; (26)Defined Atom StereoCenter Count: 1.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC(C)(C)C)N[C@@H]1CCNC1
2. InChI:InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
3. InChIKey:DQQJBEAXSOOCPG-SSDOTTSWBO

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