2-(3-aminopyridin-2-yl)acetic acid

• ChemBase ID: 293840
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=C(O)Cc1ncccc1N
• Canonical SMILES: OC(=O)Cc1ncccc1N
• InChI: InChI=1S/C7H8N2O2/c8-5-2-1-3-9-6(5)4-7(10)11/h1-3H,4,8H2,(H,10,11)
• InChIKey: MWRPQJISCIAKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopyridin-2-yl)acetic acid
• IUPAC Traditional name: (3-aminopyridin-2-yl)acetic acid
• Synonyms: 2-(3-Aminopyridin-2-yl)acetic acid

Database IDs

• CAS Number: 80352-63-2
• MDL Number: MFCD11848338
• PubChem SID: 180679371
• PubChem CID: 12716519

CALCULATED PROPERTIES

• Acid pKa: 3.5494018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.691545
• LogD (pH = 7.4): -3.1883204
• Log P: -1.311736
• Molar Refractivity: 39.5371 cm^3
• Polarizability: 14.806014 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%