5-amino-1,3-dioxa-2-magnesacycloheptane-4,7-dione

• ChemBase ID: 131959
• Molecular Formular: C4H5MgNO4
• Molecular Mass: 155.3918
• Monoisotopic Mass: 155.00689935
• SMILES: C1C(C(=O)O[Mg]OC1=O)N
• Canonical SMILES: O=C1O[Mg]OC(=O)C(C1)N
• InChI: InChI=1S/C4H7NO4.Mg/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2
• InChIKey: NFFJLMKHRCXLJO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dioxa-2-magnesacycloheptane-4,7-dione
• IUPAC Traditional name: 5-amino-1,3-dioxa-2-magnesacycloheptane-4,7-dione
• Synonyms: Magnesium DL-aspartate; DL-Aspartic acid magnesium salt; DL-Aspartic acid hemimagnesium salt; DL-天冬氨酸镁; DL-天冬氨酸 镁盐

Database IDs

• CAS Number: 1187-91-3; 7018-07-7
• EC Number: 214-702-1
• MDL Number: MFCD00063084
• Beilstein Number: 6029702
• PubChem SID: 162226236; 24890631; 24847108
• PubChem CID: 60145876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6665273
• LogD (pH = 7.4): -1.5529494
• Log P: -1.4805
• Molar Refractivity: 24.6775 cm^3
• Polarizability: 12.745019 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Linear Formula: [HOOCCH(NH2)CH2COO]2Mg · 4H2O

DETAILS

Sigma Aldrich - A2150

Biochem/physiol Actions
Principal neurotransmitter for fast synaptic excitation.

Sigma Aldrich - 11270

Packaging
250 g in poly bottle