N'-amino-3,5-dimethylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 283305
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: c1(/C(=N/N)/N)cc(cc(c1)C)C.Cl
• Canonical SMILES: N/N=C(/c1cc(C)cc(c1)C)\N.Cl
• InChI: InChI=1S/C9H13N3.ClH/c1-6-3-7(2)5-8(4-6)9(10)12-11;/h3-5H,11H2,1-2H3,(H2,10,12);1H
• InChIKey: GPNYWTGZIWHFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-amino-3,5-dimethylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: N'-amino-3,5-dimethylbenzenecarboximidamide hydrochloride
• Synonyms: N'-amino-3,5-dimethylbenzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD20501976
• PubChem SID: 180668836
• PubChem CID: 54595716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7466279
• LogD (pH = 7.4): 0.17930456
• Log P: 1.6240814
• Molar Refractivity: 51.8821 cm^3
• Polarizability: 18.97996 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%