2-amino-2-[4-(pyridin-2-yl)phenyl]acetic acid hydrochloride

• ChemBase ID: 809001
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: Cl.C(C(=O)O)(c1ccc(cc1)c1ncccc1)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1)c1ccccn1)N.Cl
• InChI: InChI=1S/C13H12N2O2.ClH/c14-12(13(16)17)10-6-4-9(5-7-10)11-3-1-2-8-15-11;/h1-8,12H,14H2,(H,16,17);1H
• InChIKey: GKXPBGOAJCCGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(pyridin-2-yl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: amino[4-(pyridin-2-yl)phenyl]acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(4-(PYRIDIN-2-YL)PHENYL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1135818-89-1

CALCULATED PROPERTIES

• Acid pKa: 1.9940358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6877076
• LogD (pH = 7.4): -0.6738402
• Log P: -0.66457397
• Molar Refractivity: 62.9686 cm^3
• Polarizability: 26.104383 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%