dimethyl {[3-(aminomethyl)phenyl]methyl}phosphonate

• ChemBase ID: 799668
• Molecular Formular: C10H16NO3P
• Molecular Mass: 229.212701
• Monoisotopic Mass: 229.08678001
• SMILES: P(=O)(OC)(OC)Cc1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)CP(=O)(OC)OC
• InChI: InChI=1S/C10H16NO3P/c1-13-15(12,14-2)8-10-5-3-4-9(6-10)7-11/h3-6H,7-8,11H2,1-2H3
• InChIKey: HDBUVBQTTWOTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[3-(aminomethyl)phenyl]methyl}phosphonate
• IUPAC Traditional name: dimethyl [3-(aminomethyl)phenyl]methylphosphonate
• Synonyms: dimethyl 3-(aminomethyl)benzylphosphonate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.371347
• LogD (pH = 7.4): -1.2760153
• Log P: 0.77224886
• Molar Refractivity: 59.3524 cm^3
• Polarizability: 23.890474 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%