pyrimidine-2-carbohydrazide

• ChemBase ID: 117184
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: C(=O)(c1ncccn1)NN
• Canonical SMILES: NNC(=O)c1ncccn1
• InChI: InChI=1S/C5H6N4O/c6-9-5(10)4-7-2-1-3-8-4/h1-3H,6H2,(H,9,10)
• InChIKey: DQEIYNHQKWEZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carbohydrazide
• IUPAC Traditional name: pyrimidine-2-carbohydrazide
• Synonyms: Pyrimidine-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 87362-28-5
• MDL Number: MFCD00508242
• PubChem SID: 162102310
• PubChem CID: 11182639

CALCULATED PROPERTIES

• Acid pKa: 12.459716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64462084
• LogD (pH = 7.4): -0.6442197
• Log P: -0.64421105
• Molar Refractivity: 35.9457 cm^3
• Polarizability: 12.879424 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.91

Product Information

• Purity: 95+%