methyl 3-[3-(dimethylamino)propoxy]benzoate

• ChemBase ID: 75919
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: O(c1cc(ccc1)C(=O)OC)CCCN(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C13H19NO3/c1-14(2)8-5-9-17-12-7-4-6-11(10-12)13(15)16-3/h4,6-7,10H,5,8-9H2,1-3H3
• InChIKey: WGAZXKVAWOAUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(dimethylamino)propoxy]benzoate
• IUPAC Traditional name: methyl 3-[3-(dimethylamino)propoxy]benzoate
• Synonyms: methyl 3-[3-(dimethylamino)propoxy]benzoate; Methyl 3-[3-(dimethylamino)propoxy]benzoate 97%

Database IDs

• CAS Number: 921938-75-2
• MDL Number: MFCD09702393
• PubChem SID: 162040837
• PubChem CID: 24229605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4119425
• LogD (pH = 7.4): 0.044683203
• Log P: 1.8976557
• Molar Refractivity: 67.431 cm^3
• Polarizability: 26.156256 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%