(2R,3S)-2,3-diaminobutanedioic acid

• ChemBase ID: 130564
• Molecular Formular: C4H8N2O4
• Molecular Mass: 148.11732
• Monoisotopic Mass: 148.04840675
• SMILES: [C@@H]([C@@H](C(=O)O)N)(C(=O)O)N
• Canonical SMILES: N[C@H]([C@@H](C(=O)O)N)C(=O)O
• InChI: InChI=1S/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)/t1-,2+
• InChIKey: PGNYNCTUBKSHHL-XIXRPRMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-diaminobutanedioic acid
• IUPAC Traditional name: (2R,3S)-2,3-diaminobutanedioic acid
• Synonyms: meso-2,3-Diaminosuccinic acid; 2,3-二氨基丁二酸

Database IDs

• CAS Number: 23220-52-2
• EC Number: 245-500-1
• MDL Number: MFCD00037765
• PubChem SID: 24894052; 162224842
• PubChem CID: 90033

CALCULATED PROPERTIES

• Acid pKa: 1.1434017
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.9296136
• LogD (pH = 7.4): -6.744719
• Log P: -5.9113913
• Molar Refractivity: 29.5284 cm^3
• Polarizability: 12.41289 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - D6796

包装
5 g in poly bottle