3-(methylamino)propanoic acid

• ChemBase ID: 173237
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CNCCC(=O)O
• Canonical SMILES: CNCCC(=O)O
• InChI: InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: VDIPNVCWMXZNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propanoic acid
• IUPAC Traditional name: β-alanine, N-methyl-
• Synonyms: 3-(methylamino)propanoic acid; N-Methyl-β-aminopropionic Acid; 3-(Methylamino)propionic acid; N-Methyl-β-alanine; N-methyl-beta-alanine

Database IDs

• CAS Number: 2679-14-3
• MDL Number: MFCD06208295
• PubChem SID: 164229147
• PubChem CID: 75891

CALCULATED PROPERTIES

• Acid pKa: 3.946512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9590614
• LogD (pH = 7.4): -2.9497988
• Log P: -2.949666
• Molar Refractivity: 25.4774 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 108 - 110°C; 156-158°C
• Hydrophobicity(logP): -2.839

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M276575

Parakeratosis inhibitor, commonly found in skin care products to shrink pores.

REFERENCES

• Slon-Usakiewicz, J., et al.: Biochem., 36, 13494 (1997)
• Rathinasabapathi, B., et al.: J. Plant Physiol., 159, 671 (1997)
• Raman, S., et al.: Plant Physiol., 132, 1642 (1997)