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637020-70-3

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Basic Information
CAS No.: 637020-70-3
Name: (S)-ALPHA-(4-FLUOROBENZYL)-PROLINE-HCL
Molecular Structure:
Molecular Structure of 637020-70-3 ((S)-ALPHA-(4-FLUOROBENZYL)-PROLINE-HCL)
Formula: C12H14FNO2
Molecular Weight: 223.2435
Synonyms: (S)-2-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid;
Density: 1.254 g/cm3
Boiling Point: 366.4 °C at 760 mmHg
Flash Point: 175.4 °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 49.33000
LogP: 2.70580
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Specification

The CAS registry number of D-Proline,2-[(4-fluorophenyl)methyl]- is 637020-70-3. This chemical is also named as (S)-2-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid. In addition, its molecular formula is C12H14FNO2 and molecular weight is 223.2435. Its systematic name is called (2S)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride.

Physical properties about D-Proline,2-[(4-fluorophenyl)methyl]- are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.78; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 56.96 cm3; (14)Molar Volume: 177.9 cm3; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.254 g/cm3; (17)Flash Point: 175.4 °C; (18)Enthalpy of Vaporization: 64.66 kJ/mol; (19)Boiling Point: 366.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]1(NCCC1)Cc2ccc(F)cc2
(2)InChI: InChI=1/C12H14FNO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1
(3)InChIKey: ZEZRGYZCUMIHIY-GFCCVEGCBD