Product Name

  • Name

    3(S)-BROMOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • EINECS
  • CAS No. 1067230-64-1
  • Article Data2
  • CAS DataBase
  • Density 1.313 g/cm3
  • Solubility
  • Melting Point
  • Formula C10H18BrNO2
  • Boiling Point 300.053 °C at 760 mmHg
  • Molecular Weight 264.162
  • Flash Point 135.268 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1067230-64-1 (3(S)-BROMOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
  • Hazard Symbols
  • Synonyms 1-Pyrrolidinecarboxylic acid, 3-(bromomethyl)-, 1,1-dimethylethyl ester, (3S)-;tert-Butyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate;(S)-Tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate;
  • PSA 29.54000
  • LogP 2.57620

(3S)-3-(Bromomethyl)-1-pyrrolidinecarboxylic acid tert-butyl ester Specification

The (S)-1-Boc-3-(Bromomethyl)pyrrolidine, with the CAS registry number 1067230-64-1, is also known as (S)-Tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate. This chemical's molecular formula is C10H18BrNO2 and molecular weight is 264.16. What's more, its systematic name is tert-butyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate.

Physical properties of (S)-1-Boc-3-(Bromomethyl)pyrrolidine are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.628; (4)ACD/BCF (pH 5.5): 58.486; (5)ACD/KOC (pH 5.5): 640.422; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 29.54 Å2; (10)Index of Refraction: 1.501; (11)Molar Refractivity: 59.254 cm3; (12)Molar Volume: 201.206 cm3; (13)Surface Tension: 38.104 dyne/cm; (14)Density: 1.313 g/cm3; (15)Flash Point: 135.268 °C; (16)Enthalpy of Vaporization: 54.009 kJ/mol; (17)Boiling Point: 300.053 °C at 760 mmHg; (18)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)CBr
(2)InChI: InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
(3)InChIKey: NQNGQGISAMHLST-MRVPVSSYSA-N

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