oxalic acid; pyrimidin-2-ylmethanamine

• ChemBase ID: 76414
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: O=C(C(=O)O)O.n1c(nccc1)CN
• Canonical SMILES: OC(=O)C(=O)O.NCc1ncccn1
• InChI: InChI=1S/C5H7N3.C2H2O4/c6-4-5-7-2-1-3-8-5;3-1(4)2(5)6/h1-3H,4,6H2;(H,3,4)(H,5,6)
• InChIKey: ABNQJVOOBBMKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; pyrimidin-2-ylmethanamine
• IUPAC Traditional name: oxalic acid; pyrimidin-2-ylmethanamine
• Synonyms: 2-(Aminomethyl)pyrimidine oxalate

Database IDs

• MDL Number: MFCD04117723
• PubChem SID: 162041319
• PubChem CID: 17749869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5295417
• LogD (pH = 7.4): -0.83975744
• Log P: -0.3547704
• Molar Refractivity: 30.7064 cm^3
• Polarizability: 11.901853 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant