2-amino-2-(5-bromopyridin-3-yl)acetic acid hydrochloride

• ChemBase ID: 809004
• Molecular Formular: C7H8BrClN2O2
• Molecular Mass: 267.50762
• Monoisotopic Mass: 265.94576719
• SMILES: Cl.C(C(=O)O)(c1cncc(c1)Br)N
• Canonical SMILES: OC(=O)C(c1cncc(c1)Br)N.Cl
• InChI: InChI=1S/C7H7BrN2O2.ClH/c8-5-1-4(2-10-3-5)6(9)7(11)12;/h1-3,6H,9H2,(H,11,12);1H
• InChIKey: OLQLHJMYMGADLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(5-bromopyridin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: amino(5-bromopyridin-3-yl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(5-BROMOPYRIDIN-3-YL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 0.3870395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9229677
• LogD (pH = 7.4): -1.9568399
• Log P: -1.9227612
• Molar Refractivity: 45.8272 cm^3
• Polarizability: 18.14465 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%