3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde

• ChemBase ID: 16589
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(cc(ccc1O)C=O)CN(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C10H13NO2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13/h3-5,7,13H,6H2,1-2H3
• InChIKey: RONWGSMHSGHRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde
• Synonyms: 3-[(Dimethylamino)methyl]-4-hydroxybenzaldehyde; 3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde; 3-Dimethylaminomethyl-4-hydroxy-benzaldehyde

Database IDs

• CAS Number: 116546-04-4
• MDL Number: MFCD07186317
• PubChem SID: 160979896
• PubChem CID: 3145452

CALCULATED PROPERTIES

• Acid pKa: 6.134657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66278255
• LogD (pH = 7.4): 0.0018686893
• Log P: -0.013649531
• Molar Refractivity: 53.1656 cm^3
• Polarizability: 19.869913 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H13NO2

DETAILS

Sigma Aldrich - CBR00370

Other Notes
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Legal Information
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