methyl 5H,6H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylate hydrochloride

• ChemBase ID: 64612
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: N1C(Cc2c(C1)nccn2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1Cc2nccnc2CN1.Cl
• InChI: InChI=1S/C9H11N3O2.ClH/c1-14-9(13)7-4-6-8(5-12-7)11-3-2-10-6;/h2-3,7,12H,4-5H2,1H3;1H
• InChIKey: ITVMHQFVWUGFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5H,6H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5H,6H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylate hydrochloride
• Synonyms: Methyl 5,6,7,8-tetrahydropyrido[3,4-b]pyrazine-7-carboxylate hydrochloride

Database IDs

• CAS Number: 264624-28-4
• MDL Number: MFCD09878586
• PubChem SID: 162030351
• PubChem CID: 44118269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9284419
• LogD (pH = 7.4): -0.91688216
• Log P: -0.9167327
• Molar Refractivity: 47.8008 cm^3
• Polarizability: 19.336107 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%