methyl 2-(dimethylamino)-5-formylbenzoate

• ChemBase ID: 90772
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O(C(=O)c1c(ccc(c1)C=O)N(C)C)C
• Canonical SMILES: COC(=O)c1cc(C=O)ccc1N(C)C
• InChI: InChI=1S/C11H13NO3/c1-12(2)10-5-4-8(7-13)6-9(10)11(14)15-3/h4-7H,1-3H3
• InChIKey: SWDNYMOZHXCCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dimethylamino)-5-formylbenzoate
• IUPAC Traditional name: methyl 2-(dimethylamino)-5-formylbenzoate
• Synonyms: 4-(Dimethylamino)-3-(methoxycarbonyl)benzaldehyde; N,N-Dimethyl-4-formyl-2-(methoxycarbonyl)aniline; Methyl 2-(dimethylamino)-5-formylbenzoate

Database IDs

• MDL Number: MFCD19381752
• PubChem SID: 162077503
• PubChem CID: 11333236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.797267
• LogD (pH = 7.4): 1.797269
• Log P: 1.797269
• Molar Refractivity: 59.0959 cm^3
• Polarizability: 21.478914 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: >95%