(9Z)-12-azidooctadec-9-enoic acid

• ChemBase ID: 131485
• Molecular Formular: C18H33N3O2
• Molecular Mass: 323.47352
• Monoisotopic Mass: 323.25727731
• SMILES: CCCCCCC(C/C=C\CCCCCCCC(=O)O)N=[N+]=[N-]
• Canonical SMILES: CCCCCCC(N=[N+]=[N-])C/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C18H33N3O2/c1-2-3-4-11-14-17(20-21-19)15-12-9-7-5-6-8-10-13-16-18(22)23/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,22,23)/b12-9-
• InChIKey: XRCPMRYVFRFJPE-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-12-azidooctadec-9-enoic acid
• IUPAC Traditional name: (9Z)-12-azidooctadec-9-enoic acid
• Synonyms: 12-Azidooleic acid

Database IDs

• CAS Number: 57818-47-0
• PubChem SID: 162225763
• PubChem CID: 71308445

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4754453
• LogD (pH = 7.4): 3.721789
• Log P: 6.2174244
• Molar Refractivity: 95.3642 cm^3
• Polarizability: 36.4059 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - A8265

Application
Photosensitive chemical for studies of phospholipid-protein interactions in biological membranes