(3S)-3-amino-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 812812
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C[C@@H](c1ccncc1)N)O
• Canonical SMILES: N[C@H](c1ccncc1)CC(=O)O
• InChI: InChI=1S/C8H10N2O2/c9-7(5-8(11)12)6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
• InChIKey: HELGKMIKUOPFTO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(pyridin-4-yl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID

Database IDs

• CAS Number: 444806-04-6

CALCULATED PROPERTIES

• Acid pKa: 3.566424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6107378
• LogD (pH = 7.4): -2.6088374
• Log P: -2.6074817
• Molar Refractivity: 42.8287 cm^3
• Polarizability: 17.00379 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%