4-(methylamino)-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 173296
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1ccncc1C(CCC(=O)O)NC
• Canonical SMILES: CNC(c1cccnc1)CCC(=O)O
• InChI: InChI=1S/C10H14N2O2/c1-11-9(4-5-10(13)14)8-3-2-6-12-7-8/h2-3,6-7,9,11H,4-5H2,1H3,(H,13,14)
• InChIKey: WERGJLUDJRKXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(methylamino)-4-(pyridin-3-yl)butanoic acid
• Synonyms: γ-(Methylamino)-3-pyridinebutanoic Acid; (+/-)-γ-(3-Pyridyl)-γ-(methylamino)butyric Αcid; Ba 2698; NIH 10499; γ-(Methylamino)-3-pyridinebutyric Αcid; 4-(Methylamino)-4-(3-pyridyl)butyric Acid

Database IDs

• CAS Number: 15569-99-0
• PubChem SID: 164229206
• PubChem CID: 4253267

CALCULATED PROPERTIES

• Acid pKa: 3.968166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1044443
• LogD (pH = 7.4): -2.0967817
• Log P: -2.0952845
• Molar Refractivity: 52.3583 cm^3
• Polarizability: 20.675508 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 133-134°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere