4-amino-2-tert-butyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 44021
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(c(=O)c(ccn1)N)C(C)(C)C
• Canonical SMILES: CC(n1nccc(c1=O)N)(C)C
• InChI: InChI=1S/C8H13N3O/c1-8(2,3)11-7(12)6(9)4-5-10-11/h4-5H,9H2,1-3H3
• InChIKey: WIQJOJQLTBOLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-tert-butyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-2-tert-butylpyridazin-3-one
• Synonyms: 4-Amino-2-(tert-butyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 330196-02-6
• MDL Number: MFCD12827785
• PubChem SID: 162048784
• PubChem CID: 11321180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15934768
• LogD (pH = 7.4): -0.15934233
• Log P: -0.15934227
• Molar Refractivity: 48.2881 cm^3
• Polarizability: 17.579224 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%