1-methoxy-3-methyl-1-oxobutan-2-aminium chloride

• ChemBase ID: 302027
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)C(C(=O)OC)[NH3+].[Cl-]
• Canonical SMILES: COC(=O)C(C(C)C)[NH3+].[Cl-]
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H
• InChIKey: KUGLDBMQKZTXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-methyl-1-oxobutan-2-aminium chloride
• IUPAC Traditional name: 1-methoxy-3-methyl-1-oxobutan-2-aminium chloride
• Synonyms: H-DL-Val-OMe.HCl; DL-Valine methyl ester hydrochloride; DL-缬氨酸甲酯盐酸盐

Database IDs

• CAS Number: 5619-05-6
• EC Number: 227-048-7
• MDL Number: MFCD00066118
• Beilstein Number: 3912090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4914988
• LogD (pH = 7.4): 0.113204986
• Log P: 0.45467797
• Molar Refractivity: 45.5548 cm^3
• Polarizability: 14.027397 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%