1-(4-methylphenyl)guanidine; carbonic acid

• ChemBase ID: 109590
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: OC(=O)O.Cc1ccc(NC(=N)N)cc1
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C.OC(=O)O
• InChI: InChI=1S/C8H11N3.CH2O3/c1-6-2-4-7(5-3-6)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H2,2,3,4)
• InChIKey: MTUPQMPIUZBDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)guanidine; carbonic acid
• IUPAC Traditional name: 1-(4-methylphenyl)guanidine; soda
• Synonyms: 4-METHYLPHENYLGUANIDINE CARBONATE

Database IDs

• CAS Number: 57228-29-2
• PubChem SID: 162095331
• PubChem CID: 25021968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9542265
• LogD (pH = 7.4): -0.91156894
• Log P: 1.4606602
• Molar Refractivity: 57.233 cm^3
• Polarizability: 16.931211 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true