[(2,3-dichlorophenyl)(13C)formohydrazido](13C)methanimidamide

• ChemBase ID: 167030
• Molecular Formular: C8H8Cl2N4O
• Molecular Mass: 249.06662968
• Monoisotopic Mass: 248.01422593
• SMILES: c1(cccc(c1Cl)[13C](=O)NN[13C](=N)N)Cl
• Canonical SMILES: N[13C](=N)NN[13C](=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H8Cl2N4O/c9-5-3-1-2-4(6(5)10)7(15)13-14-8(11)12/h1-3H,(H,13,15)(H4,11,12,14)/i7+1,8+1
• InChIKey: VCPDTPYRBILFCT-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dichlorophenyl)(^1^3C)formohydrazido](^1^3C)methanimidamide
• IUPAC Traditional name: [(2,3-dichlorophenyl)(^1^3C)formohydrazido](^1^3C)methanimidamide
• Synonyms: 2,3-Dichloro-benzoic Acid 2-(Aminoiminomethyl)hydrazide-13C2; 2,3-Dichlorobenzamidyl Guanidine-13C2

Database IDs

• CAS Number: 1185047-08-8
• PubChem SID: 162261163
• PubChem CID: 45038962

CALCULATED PROPERTIES

• Acid pKa: 12.295222
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1023579
• LogD (pH = 7.4): -0.60133576
• Log P: 1.3008088
• Molar Refractivity: 79.4976 cm^3
• Polarizability: 21.94854 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: 197-199°C