2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 240609
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c12c(N3C(C(=O)O)(CCC3)C)nccn1c(nn2)C
• Canonical SMILES: OC(=O)C1(C)CCCN1c1nccn2c1nnc2C
• InChI: InChI=1S/C12H15N5O2/c1-8-14-15-10-9(13-5-7-16(8)10)17-6-3-4-12(17,2)11(18)19/h5,7H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: IBAYPSWHANEHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-2-carboxylic acid
• Synonyms: 2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20164687
• PubChem SID: 164296519
• PubChem CID: 64372318

CALCULATED PROPERTIES

• Acid pKa: 3.665943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9303218
• LogD (pH = 7.4): -3.3964372
• Log P: -0.25228554
• Molar Refractivity: 71.2627 cm^3
• Polarizability: 25.342749 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%