2-[methyl({[1,2,4]triazolo[4,3-a]pyrazin-8-yl})amino]propanoic acid

• ChemBase ID: 239533
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: c12c(N(C(C(=O)O)C)C)nccn1cnn2
• Canonical SMILES: OC(=O)C(N(c1nccn2c1nnc2)C)C
• InChI: InChI=1S/C9H11N5O2/c1-6(9(15)16)13(2)7-8-12-11-5-14(8)4-3-10-7/h3-6H,1-2H3,(H,15,16)
• InChIKey: QHXYAYFOOJQLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[1,2,4]triazolo[4,3-a]pyrazin-8-yl})amino]propanoic acid
• IUPAC Traditional name: 2-{methyl[1,2,4]triazolo[4,3-a]pyrazin-8-ylamino}propanoic acid
• Synonyms: 2-[methyl({[1,2,4]triazolo[4,3-a]pyrazin-8-yl})amino]propanoic acid

Database IDs

• MDL Number: MFCD20303988
• PubChem SID: 164295443
• PubChem CID: 64367340

CALCULATED PROPERTIES

• Acid pKa: 3.5331285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.641713
• LogD (pH = 7.4): -4.038583
• Log P: -0.8122703
• Molar Refractivity: 59.3163 cm^3
• Polarizability: 20.656103 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%