3-[(pyrazin-2-yl)amino]benzoic acid

• ChemBase ID: 277466
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: C(=O)(c1cc(Nc2nccnc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1cnccn1
• InChI: InChI=1S/C11H9N3O2/c15-11(16)8-2-1-3-9(6-8)14-10-7-12-4-5-13-10/h1-7H,(H,13,14)(H,15,16)
• InChIKey: ZHUOYCJZFXGGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrazin-2-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(pyrazin-2-ylamino)benzoic acid
• Synonyms: 3-(pyrazin-2-ylamino)benzoic acid

Database IDs

• MDL Number: MFCD11649237
• PubChem SID: 164333376
• PubChem CID: 43358937

CALCULATED PROPERTIES

• Acid pKa: 4.742861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40332273
• LogD (pH = 7.4): -1.3736577
• Log P: 1.2298672
• Molar Refractivity: 57.8001 cm^3
• Polarizability: 21.613031 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%