1-Boc-pyrrolidine-3-carbaldehyde supplier

Name
1-BENZYLPYRROLIDINE-3-CARBALDEHYDE
EINECS
CAS No. 72351-49-6
Article Data3
CAS DataBase
Density 1.149 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₅NO
Boiling Point 280.7 °C at 760 mmHg
Molecular Weight 189.257
Flash Point 98.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzyl-3-pyrrolidinecarboxaldehyde;N-Benzylpyrrolidine-3-carboxaldehyde;1-benzylpyrrolidine-3-carbaldehyde;
PSA 20.31000
LogP 1.64530

1-Boc-pyrrolidine-3-carbaldehyde Specification

The 1-Boc-pyrrolidine-3-carbaldehyde, with the CAS registry number 72351-49-6, has the systematic name and IUPAC name of 1-benzylpyrrolidine-3-carbaldehyde. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C₁₂H₁₅NO.

The characteristics of 1-Boc-pyrrolidine-3-carbaldehyde are as followings: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.24; (4)ACD/LogD (pH 7.4): 0.35; (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): 10.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 57.78 cm³; (15)Molar Volume: 164.6 cm³; (16)Polarizability: 22.9×10^-24cm³; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.149 g/cm³; (19)Flash Point: 98.4 °C; (20)Enthalpy of Vaporization: 51.95 kJ/mol; (21)Boiling Point: 280.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00373 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CC2CN(Cc1ccccc1)CC2
(2)InChI: InChI=1/C12H15NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
(3)InChIKey: PAMPHILDHRTJLG-UHFFFAOYAB

Product Name

1-BENZYLPYRROLIDINE-3-CARBALDEHYDE

1-Boc-pyrrolidine-3-carbaldehyde Specification

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