3-[(2H3)methyl(pentyl)amino]propanoic acid hydrochloride

• ChemBase ID: 174148
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: CCCCCN(CCC(=O)O)C.Cl
• Canonical SMILES: CCCCCN(CCC(=O)O)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
• InChIKey: YDWXRULMHQZBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methyl(pentyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(^2H₃)methyl(pentyl)amino]propanoic acid hydrochloride
• Synonyms: N-Methyl-N-pentyl-β-alanine-d3 Hydrochloride; Ibanic Acid-d3 Hydrochloride; 3-(N-Methyl-N-pentyl-amino)propionic Acid-d3 Hydrochloride

Database IDs

• CAS Number: 1246817-11-7
• PubChem SID: 164230058
• PubChem CID: 57369164

CALCULATED PROPERTIES

• Acid pKa: 4.1692104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0719191
• LogD (pH = 7.4): -1.0566702
• Log P: -1.0564152
• Molar Refractivity: 49.2467 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Sodium Hydroxide aq.
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M325878

A labelled intermediate in the preparation of biphosphonate drugs used in the prevention and treatment of osteoporosis.

REFERENCES

• Reddy, V.V. et al.: Ind. J. Chem. Sec. B Org. Chem. Incl. Med. Chem., 49B, 1257 (2010)