3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 39850
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c(cc(c1)C=O)OC)O)CN(C)C
• Canonical SMILES: COc1cc(C=O)cc(c1O)CN(C)C
• InChI: InChI=1S/C11H15NO3/c1-12(2)6-9-4-8(7-13)5-10(15-3)11(9)14/h4-5,7,14H,6H2,1-3H3
• InChIKey: VKEQLWUOIPAOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 3-[(Dimethylamino)methyl]-4-hydroxy-5-methoxybenzenecarbaldehyde; 3-[(Dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde 95%

Database IDs

• CAS Number: 87743-10-0
• MDL Number: MFCD03011572
• PubChem SID: 161003157
• PubChem CID: 1487777

CALCULATED PROPERTIES

• Acid pKa: 6.13882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74366915
• LogD (pH = 7.4): -0.0611184
• Log P: -0.085026026
• Molar Refractivity: 59.6288 cm^3
• Polarizability: 22.395567 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%