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3-Amino-1-benzylpyrrolidine-3-carboxylic acid

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Name

3-Amino-1-benzylpyrrolidine-3-carboxylic acid

EINECS N/A
CAS No. 145602-87-5 Density 1.249 g/cm3
PSA 66.56000 LogP 1.31260
Solubility N/A Melting Point N/A
Formula C12H16N2O2 Boiling Point 371.22 °C at 760 mmHg
Molecular Weight 220.27 Flash Point 178.308 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 145602-87-5 (3-AMINO-1-BENZYLPYRROLIDINE-3-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

3-Amino-1-benzyl-3-pyrrolidinecarboxylic acid;

Article Data 3

3-Amino-1-benzylpyrrolidine-3-carboxylic acid Specification

The 3-Pyrrolidinecarboxylicacid, 3-amino-1-(phenylmethyl)-, with the CAS registry number 145602-87-5, is also known as 3-Amino-1-benzyl-3-pyrrolidinecarboxylic acid. It belongs to the product categories of Pharmacetical; Carboxylic Acids; Pyrrolidines; Carboxylic Acids. This chemical's molecular formula is C12H16N2O2 and molecular weight is 220.27. What's more, its IUPAC name is called 3-Amino-1-benzylpyrrolidine-3-carboxylic acid.

Physical properties about 3-Pyrrolidinecarboxylicacid, 3-amino-1-(phenylmethyl)- are: (1)ACD/LogP: 0.968; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.20; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.56 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 60.746 cm3; (15)Molar Volume: 176.331 cm3; (16)Polarizability: 24.081×10-24 cm3; (17)Surface Tension: 59.18 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 178.308 °C; (20)Enthalpy of Vaporization: 65.221 kJ/mol; (21)Boiling Point: 371.22 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 3-Pyrrolidinecarboxylicacid, 3-amino-1-(phenylmethyl)-: this chemical can be prepared by 7-Benzyl-1,3,7-triaza-spiro[4.4]nonane-2,4-dione. The reaction occurs with reagents HCl, AcOH, HBr and other condition of heating for 4 days. The yield is 73 %.

3-Pyrrolidinecarboxylicacid, 3-amino-1-(phenylmethyl)- can be prepared by 7-Benzyl-1,3,7-triaza-spiro[4.4]nonane-2,4-dione.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(N)CN(Cc1ccccc1)CC2
(2) InChI: InChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
(3) InChIKey: IXBOFOMZFVXPTF-UHFFFAOYSA-N

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