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| CAS No.: | 7146-15-8 |
|---|---|
| Name: | Methyl D-valinate hydrochloride |
| Article Data: | 53 |
| Molecular Structure: | |
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|
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| Formula: | C6H13NO2.HCl |
| Molecular Weight: | 167.636 |
| Synonyms: | D-Valine,methyl ester, hydrochloride (9CI);Valine, methyl ester, hydrochloride, D-(8CI);(R)-2-Amino-3-methylbutanoic acid methyl ester hydrochloride;(R)-2-Amino-3-methylbutyric acid methyl ester hydrochloride;Methyl D-valinatehydrochloride;NSC 22921;H-D-Val-OMe·HCl; |
| EINECS: | 230-454-7 |
| Melting Point: | ~170 °C (dec.) |
| Boiling Point: | 145.7 °C at 760 mmHg |
| Flash Point: | 20.7 °C |
| Solubility: | Soluble in water |
| Appearance: | Crystalline |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 52.32000 |
| LogP: | 1.64500 |
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Specification
The IUPAC name of D-Valine methyl ester hydrochloride is methyl (2R)-2-amino-3-methylbutanoate hydrochloride. With the CAS registry number 7146-15-8, it is also named as (S)-2-Amino-3-methyl-butyric acid methyl esterhydrochloride. The product's categories are Amino Acid Derivatives; Amino Acids and Derivatives; Amino Acid Methyl Esters; Amino Acids; Amino Acids (C-Protected); Biochemistry; Amino hydrochloride; Amino Acid Derivatives; Peptide Synthesis;Valine. It is white powder which is used in peptide synthesis. Additionally, this chemical should be sealed in the container and stored in the temperature of 2-8 °C.
The other characteristics of D-Valine methyl ester hydrochloride can be summarized as: (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)Flash Point: 20.7 °C; (13)Enthalpy of Vaporization: 38.27 kJ/mol; (14)Boiling Point: 145.7 °C at 760 mmHg; (15)Vapour Pressure: 4.8 mmHg at 25°C; (16)Rotatable Bond Count: 3; (17)Exact Mass: 167.071306; (18)MonoIsotopic Mass: 167.071306; (19)Topological Polar Surface Area: 52.3; (20)Heavy Atom Count: 10; (21)Complexity: 101; (22)Defined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule 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