1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine hydrochloride

• ChemBase ID: 278026
• Molecular Formular: C8H9Cl3N4
• Molecular Mass: 267.54286
• Monoisotopic Mass: 265.98927935
• SMILES: c1(c(Cl)cccc1Cl)/C=N/NC(=N)N.Cl
• Canonical SMILES: NC(=N)N/N=C/c1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H
• InChIKey: UNWWUUPHJRAOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine hydrochloride
• IUPAC Traditional name: 1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine hydrochloride
• Synonyms: 1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine hydrochloride

Database IDs

• MDL Number: MFCD01722581
• PubChem SID: 164333936
• PubChem CID: 9577025

CALCULATED PROPERTIES

• Acid pKa: 19.691013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.05313635
• LogD (pH = 7.4): 1.3369149
• Log P: 2.1753323
• Molar Refractivity: 79.0603 cm^3
• Polarizability: 21.559965 Å^3
• Polar Surface Area: 74.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%