2-{[(2H-1,3-benzodioxol-5-yl)amino]methyl}phenol

• ChemBase ID: 252972
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c12cc(NCc3c(O)cccc3)ccc1OCO2
• Canonical SMILES: Oc1ccccc1CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13NO3/c16-12-4-2-1-3-10(12)8-15-11-5-6-13-14(7-11)18-9-17-13/h1-7,15-16H,8-9H2
• InChIKey: QCGXHTPXYBLLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2H-1,3-benzodioxol-5-yl)amino]methyl}phenol
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-ylamino)methyl]phenol
• Synonyms: 2-[(1,3-benzodioxol-5-ylamino)methyl]phenol

Database IDs

• MDL Number: MFCD08691264
• PubChem SID: 164308882
• PubChem CID: 16227541

CALCULATED PROPERTIES

• Acid pKa: 9.230782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4635422
• LogD (pH = 7.4): 2.4834907
• Log P: 2.4901652
• Molar Refractivity: 68.6122 cm^3
• Polarizability: 25.967934 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%