5-Aminolevulinic acid benzyl ester hydrochloride supplier

Name
5-Aminolevulinic acid benzyl ester hydrochloride
EINECS
CAS No. 163271-32-7
Article Data4
CAS DataBase
Density
Solubility
Melting Point
Formula C₁₂H₁₆ClNO₃
Boiling Point 385.1 °C at 760 mmHg
Molecular Weight 257.717
Flash Point 186.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Pentanoicacid, 5-amino-4-oxo-, phenylmethyl ester, hydrochloride (9CI);5-Aminolevulinicacid benzyl ester hydrochloride;Benzyl 5-amino-4-oxopentanoate hydrochloride;d-Aminolevulinic acid benzyl esterhydrochloride;
PSA 69.39000
LogP 2.54010

5-Aminolevulinic acid benzyl ester hydrochloride Specification

The Systematic name of 5-Aminolevulinic acid benzyl ester hydrochloride is benzyl 5-amino-4-oxopentanoate hydrochloride (1:1). With the CAS registry number 163271-32-7, it is also named as Benzyl 5-amino-4-oxopentanoate hydrochloride. The product's categorie are Fatty & Aliphatic Acids, Esters and Alcohols & Derivatives, its Molecular Formula is C₁₂H₁₆ClNO₃ and its Molecular Weight is 257.71.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.18 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 7.4): 1 ; (4)ACD/BCF (pH 5.5): 1 ; (5)ACD/BCF (pH 7.4): 3 ; (6)ACD/KOC (pH 5.5): 2 ; (7)ACD/KOC (pH 7.4): 62 ; (8)H bond acceptors: 4 ; (9)H bond donors: 2 ; (10)Freely Rotating Bonds: 8 ; (11)Polar Surface Area: 69.39 Å² ; (12)Flash Point: 186.7 °C ; (13)Enthalpy of Vaporization: 64.63 kJ/mol ; (14)Boiling Point: 385.1 °C at 760 mmHg ; (15)Vapour Pressure: 2.61E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.NCC(=O)CCC(=O)OCc1ccccc1;
(2)InChI:InChI=1/C12H15NO3.ClH/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;/h1-5H,6-9,13H2;1H;
(3)InChIKey:GHMCTRQKEALPCK-UHFFFAOYAI ;
(4)Std. InChI:InChI=1S/C12H15NO3.ClH/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;/h1-5H,6-9,13H2;1H ;
(5)Std. InChIKey:GHMCTRQKEALPCK-UHFFFAOYSA-N.

Product Name

5-Aminolevulinic acid benzyl ester hydrochloride

5-Aminolevulinic acid benzyl ester hydrochloride Specification

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