N,4-dihydroxy-3,5-dimethylbenzene-1-carboximidamide

• ChemBase ID: 117349
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=N)NO)cc(c(c(c1)C)O)C
• Canonical SMILES: ONC(=N)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H12N2O2/c1-5-3-7(9(10)11-13)4-6(2)8(5)12/h3-4,12-13H,1-2H3,(H2,10,11)
• InChIKey: LGSHQFVAOQWNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dihydroxy-3,5-dimethylbenzene-1-carboximidamide
• IUPAC Traditional name: N,4-dihydroxy-3,5-dimethylbenzenecarboximidamide
• Synonyms: N,4-Dihydroxy-3,5-dimethylbenzenecarboximidamide

Database IDs

• MDL Number: MFCD11007766
• PubChem SID: 162090809
• PubChem CID: 10058122

CALCULATED PROPERTIES

• Acid pKa: 9.45993
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.4754801
• LogD (pH = 7.4): 0.9872909
• Log P: 1.504807
• Molar Refractivity: 72.0512 cm^3
• Polarizability: 18.783333 Å^3
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.559

Product Information

• Purity: 95+%