2-hydroxy-3,5-bis(propan-2-yl)benzohydrazide

• ChemBase ID: 27274
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C13H20N2O2/c1-7(2)9-5-10(8(3)4)12(16)11(6-9)13(17)15-14/h5-8,16H,14H2,1-4H3,(H,15,17)
• InChIKey: IDDGEJHEWXTBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-bis(propan-2-yl)benzohydrazide
• IUPAC Traditional name: 2-hydroxy-3,5-diisopropylbenzohydrazide
• Synonyms: 2-Hydroxy-3,5-diisopropylbenzohydrazide

Database IDs

• CAS Number: 30991-43-6
• MDL Number: MFCD03423144
• PubChem SID: 160990581
• PubChem CID: 5001066

CALCULATED PROPERTIES

• Acid pKa: 8.899816
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3632963
• LogD (pH = 7.4): 3.350423
• Log P: 3.3638635
• Molar Refractivity: 69.983 cm^3
• Polarizability: 26.082628 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false