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CAS No.: | 60668-01-1 |
---|---|
Name: | L-Proline benzyl ester hydrochloride |
Molecular Structure: | |
Formula: | C12H16ClNO2 |
Molecular Weight: | 241.71 |
Synonyms: | (S)-Benzyl pyrrolidine-2-carboxylate hydrochloride |
EINECS: | 240-700-5 |
Melting Point: | 148-151℃ |
Boiling Point: | 309 °C at 760 mmHg |
Flash Point: | 140.7 °C |
Solubility: | miscible |
Hazard Symbols: | R36/38:; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 38.33000 |
LogP: | 2.61260 |
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The L-Proline, phenylmethylester, labeled with carbon-14, hydrochloride (9CI), with CAS registry number 60668-01-1, has the systematic name of benzyl L-prolinate hydrochloride. Besides this, it is also called L-Proline, phenylmethyl ester, hydrochloride (1:1). And the chemical formula of this chemical is C12H16ClNO2.
Physical properties of L-Proline, phenylmethylester, labeled with carbon-14, hydrochloride (9CI): (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -0.03; (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): 3.69; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 140.7 °C; (14)Enthalpy of Vaporization: 54.97 kJ/mol; (15)Boiling Point: 309 °C at 760 mmHg; (16)Vapour Pressure: 0.000659 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)[C@H]2NCCC2.Cl
(2)InChI: InChI=1/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1
(3)InChIKey: NEDMOHHWRPHBAL-MERQFXBCBR
(4)Std. InChI: InChI=1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1
(5)Std. InChIKey: NEDMOHHWRPHBAL-MERQFXBCSA-N