CAS No.5619-05-6,DL-VALINE METHYL ESTER HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5619-05-6
Name:	DL-VALINE METHYL ESTER HYDROCHLORIDE
Article Data:	18

Formula:	C₆H₁₄ClNO₂
Molecular Weight:	167.636
Synonyms:	DL-Valine,methyl ester, hydrochloride;Valine, methyl ester, hydrochloride (9CI);Valine,methyl ester, hydrochloride, DL- (8CI);Methyl DL-valinate hydrochloride;NSC32111;H-DL-Val-OMe.HCl;
EINECS:	228-620-9
Melting Point:	171 °C
Boiling Point:	145.7 °C at 760 mmHg
Flash Point:	20.7 °C
Solubility:	Soluble in water
Safety:	22-24/25
PSA:	52.32000
LogP:	1.64500

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Specification

The Valine, methyl ester,hydrochloride (1:1), with CAS registry number 5619-05-6, belongs to the following product categories: (1)Amino Acids Derivatives; (2)Valine [Val, V]; (3)Amino Acids and Derivatives; (4)Amino hydrochloride. It has the systematic name of methyl L-valinate hydrochloride (1:1). This chemical should be stored at the temperature of −20°C. When use this chemical, do not breathe dust and avoid contact with skin and eyes. What's more, its EINECS is 228-620-9.

Physical properties of Valine, methyl ester,hydrochloride (1:1): (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.97; (4)ACD/LogD (pH 7.4): -0.26; (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): 8.61; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Flash Point: 20.7 °C; (14)Enthalpy of Vaporization: 38.27 kJ/mol; (15)Boiling Point: 145.7 °C at 760 mmHg; (16)Vapour Pressure: 4.8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OC)[C@@H](N)C(C)C
(2)InChI: InChI=1/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
(3)InChIKey: KUGLDBMQKZTXPW-JEDNCBNOBO
(4)Std. InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
(5)Std. InChIKey: KUGLDBMQKZTXPW-JEDNCBNOSA-N