2-amino-6-diazo-5-oxohexanoic acid

• ChemBase ID: 132619
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: C(CC(=O)C=[N+]=[N-])C(C(=O)O)N
• Canonical SMILES: [N-]=[N+]=CC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)
• InChIKey: YCWQAMGASJSUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-diazo-5-oxohexanoic acid
• IUPAC Traditional name: 2-amino-6-diazo-5-oxohexanoic acid
• Synonyms: 6-Diazo-5-oxo-D-norleucine

Database IDs

• CAS Number: 71629-86-2
• MDL Number: MFCD00063114
• PubChem SID: 24893296; 162226896
• PubChem CID: 5351132

CALCULATED PROPERTIES

• Acid pKa: 1.8687847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.262169
• LogD (pH = 7.4): -4.2932534
• Log P: -4.2198367
• Molar Refractivity: 38.3951 cm^3
• Polarizability: 15.334695 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C