methyl 4-(dimethylamino)benzoate

• ChemBase ID: 295230
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CN(C)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3
• InChIKey: DBQGARDMYOMOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dimethylamino)benzoate
• IUPAC Traditional name: methyl 4-(dimethylamino)benzoate
• Synonyms: 4-Dimethylaminobenzoic acid methyl ester; Methyl 4-dimethylaminobenzoate; 4-二甲氨基苯甲酸甲酯

Database IDs

• CAS Number: 1202-25-1
• EC Number: 214-863-8
• MDL Number: MFCD00014905
• Beilstein Number: 2209703
• PubChem SID: 180680761
• PubChem CID: 70994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.083658
• LogD (pH = 7.4): 2.0847526
• Log P: 2.0847666
• Molar Refractivity: 52.5119 cm^3
• Polarizability: 19.567137 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%