ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate hydrochloride

• ChemBase ID: 63832
• Molecular Formular: C8H13ClN4O2
• Molecular Mass: 232.66742
• Monoisotopic Mass: 232.07270336
• SMILES: c1(n2c(nn1)CNCC2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1nnc2n1CCNC2.Cl
• InChI: InChI=1S/C8H12N4O2.ClH/c1-2-14-8(13)7-11-10-6-5-9-3-4-12(6)7;/h9H,2-5H2,1H3;1H
• InChIKey: WRWXUFNXPWYDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate hydrochloride
• Synonyms: Ethyl 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 1187830-58-5; 723286-68-8
• MDL Number: MFCD09259960
• PubChem SID: 162029571
• PubChem CID: 50990942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9975809
• LogD (pH = 7.4): -0.9455933
• Log P: -0.88417965
• Molar Refractivity: 50.9828 cm^3
• Polarizability: 18.864754 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%