1-(3-chlorophenyl)guanidine; carbonic acid

• ChemBase ID: 110036
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: OC(=O)O.NC(=N)Nc1cccc(Cl)c1
• Canonical SMILES: NC(=N)Nc1cccc(c1)Cl.OC(=O)O
• InChI: InChI=1S/C7H8ClN3.CH2O3/c8-5-2-1-3-6(4-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);(H2,2,3,4)
• InChIKey: VFPSANJNRQXFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)guanidine; carbonic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)guanidine; soda
• Synonyms: 3-CHLOROPHENYLGUANIDINE CARBONATE

Database IDs

• PubChem SID: 162106354
• PubChem CID: 25021420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8619028
• LogD (pH = 7.4): -0.7130899
• Log P: 1.5512835
• Molar Refractivity: 56.9966 cm^3
• Polarizability: 17.045765 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213478

MP Biomedicals Rare Chemical collection