methyl 3-(benzylamino)propanoate

• ChemBase ID: 24297
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCNCc1ccccc1)OC
• Canonical SMILES: COC(=O)CCNCc1ccccc1
• InChI: InChI=1S/C11H15NO2/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
• InChIKey: MVZIUHUSHIYYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzylamino)propanoate
• IUPAC Traditional name: methyl 3-(benzylamino)propanoate
• Synonyms: Methyl 3-(benzylamino)propanoate; N-(Phenylmethyl)-β-alanine Methyl Ester; N-Benzyl-β-alanine Methyl Ester; Methyl N-(Benzyl)-3-aminopropionate; Methyl N-Benzyl-β-alaninate; Methyl 3-(N-Benzylamino)propionate

Database IDs

• CAS Number: 23574-01-8
• MDL Number: MFCD01475856
• PubChem SID: 160987604
• PubChem CID: 423871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6719377
• LogD (pH = 7.4): -0.24488205
• Log P: 1.3924848
• Molar Refractivity: 54.8591 cm^3
• Polarizability: 21.823347 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Colourless Oil
• Boiling Point: 145-147°C/7mm
• Hydrophobicity(logP): 1.814

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M288995

Used for the preparation of dihydrouracils as anti-ictogenic or anti-epileptogenic agents.

REFERENCES

• Akoulitchev, S., et al.: Nature, 377, 557 (1995)
• Marshall, N., et al.: J. Biol. Chem., 270, 12335 (1995)
• Marshall, N., et al.: J. Biol. Chem., 271, 27176 (1995)
• Shapiro, G., et al.: J. Clin. Oncol., 24, 1770 (1995)