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

• ChemBase ID: 67530
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: C(=O)(Cc1c(cc(cn1)Br)N)O
• Canonical SMILES: OC(=O)Cc1ncc(cc1N)Br
• InChI: InChI=1S/C7H7BrN2O2/c8-4-1-5(9)6(10-3-4)2-7(11)12/h1,3H,2,9H2,(H,11,12)
• InChIKey: RLXAYGGCRBEJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-5-bromopyridin-2-yl)acetic acid
• IUPAC Traditional name: (3-amino-5-bromopyridin-2-yl)acetic acid
• Synonyms: (3-Amino-5-bromopyridin-2-yl)acetic acid; (3-AMINO-5-BROMO-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 886373-11-1
• MDL Number: MFCD07375024
• PubChem SID: 162033265
• PubChem CID: 56924479

CALCULATED PROPERTIES

• Acid pKa: 2.4307423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8627081
• LogD (pH = 7.4): -2.7690349
• Log P: -0.12601312
• Molar Refractivity: 47.1599 cm^3
• Polarizability: 17.810501 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%