(2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride

• ChemBase ID: 301940
• Molecular Formular: C7H14ClNO4
• Molecular Mass: 211.64336
• Monoisotopic Mass: 211.06113561
• SMILES: COC(=O)CC[C@@H](C(=O)OC)[NH3+].[Cl-]
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)[NH3+].[Cl-]
• InChI: InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m0./s1
• InChIKey: MFUPLHQOVIUESQ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride
• IUPAC Traditional name: (2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride
• Synonyms: Dimethyl L-glutamate hydrochloride; H-Glu(OMe)-OMe.HCl; L-Glutamic acid dimethyl ester hydrochloride; L-谷氨酸二甲酯盐酸盐

Database IDs

• CAS Number: 23150-65-4
• EC Number: 245-461-0
• MDL Number: MFCD00038879
• Beilstein Number: 4238829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4987535
• LogD (pH = 7.4): -0.9321565
• Log P: -0.6400739
• Molar Refractivity: 52.1187 cm^3
• Polarizability: 16.73113 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103°C
• Optical Rotation: +26 (c=5 in water)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 98+%