methyl 17-bromoheptadecanoate

• ChemBase ID: 91049
• Molecular Formular: C18H35BrO2
• Molecular Mass: 363.3733
• Monoisotopic Mass: 362.18204236
• SMILES: BrCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: BrCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C18H35BrO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-17H2,1H3
• InChIKey: XSHXLJQWLPXKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 17-bromoheptadecanoate
• IUPAC Traditional name: methyl 17-bromoheptadecanoate
• Synonyms: Methyl 17-bromoheptadecanoate

Database IDs

• CAS Number: 72338-49-9
• MDL Number: MFCD00040770
• PubChem SID: 162077753
• PubChem CID: 554155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.950454
• LogD (pH = 7.4): 6.950454
• Log P: 6.950454
• Molar Refractivity: 94.4169 cm^3
• Polarizability: 37.24233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 47-49°C
• Boiling Point: 212-214°C/2.5mm

Safety Information

• Storage Warning: Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - OR6489

Radiopharmaceutical precursor