3-amino-6-chloro-5-hydroxypyrazine-2-carboxylic acid

• ChemBase ID: 244889
• Molecular Formular: C5H4ClN3O3
• Molecular Mass: 189.55656
• Monoisotopic Mass: 188.99411868
• SMILES: c1(nc(c(nc1N)O)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(Cl)c(nc1N)O
• InChI: InChI=1S/C5H4ClN3O3/c6-2-4(10)9-3(7)1(8-2)5(11)12/h(H,11,12)(H3,7,9,10)
• InChIKey: IYKYJCKRICQQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylic acid
• Synonyms: 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20647455
• PubChem SID: 164300799
• PubChem CID: 71757610

CALCULATED PROPERTIES

• Acid pKa: 4.0569334
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3429346
• LogD (pH = 7.4): -2.0144827
• Log P: 1.1119798
• Molar Refractivity: 41.8028 cm^3
• Polarizability: 14.924074 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.153

Product Information

• Purity: 95%