5-azidopentanoic acid

• ChemBase ID: 141710
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: C(CCN=[N+]=[N-])CC(=O)O
• Canonical SMILES: [N-]=[N+]=NCCCCC(=O)O
• InChI: InChI=1S/C5H9N3O2/c6-8-7-4-2-1-3-5(9)10/h1-4H2,(H,9,10)
• InChIKey: SBZDIRMBQJDCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azidopentanoic acid
• IUPAC Traditional name: 5-azidopentanoic acid
• Synonyms: 5-Azidovalerianic acid; 5-Azidopentanoic acid; 5-叠氮缬草酸; 5-叠氮戊酸

Database IDs

• CAS Number: 79583-98-5
• MDL Number: MFCD11850108
• Beilstein Number: 1706398
• PubChem SID: 162235944
• PubChem CID: 11116171

CALCULATED PROPERTIES

• Acid pKa: 4.0985656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7791641
• LogD (pH = 7.4): -2.4638925
• Log P: 0.74999326
• Molar Refractivity: 34.6938 cm^3
• Polarizability: 12.847862 Å^3
• Polar Surface Area: 66.73 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: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; ≥97.0% (TLC); 97.0-103.0% (calc. on dry substance, T)
• Loss on Drying: ≤10% loss on drying
• Empirical Formula (Hill Notation): C5H9N3O2

DETAILS

Sigma Aldrich - 712256

Packaging
250 mg in glass bottle