1-(4-methoxyphenyl)guanidine; carbonic acid

• ChemBase ID: 109580
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: OC(=O)O.COc1ccc(NC(=N)N)cc1
• Canonical SMILES: OC(=O)O.COc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C8H11N3O.CH2O3/c1-12-7-4-2-6(3-5-7)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H2,2,3,4)
• InChIKey: SMTHXGAYMWGCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106294
• PubChem CID: 25021890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6249837
• LogD (pH = 7.4): -1.5591695
• Log P: 0.7895676
• Molar Refractivity: 58.655 cm^3
• Polarizability: 17.68509 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211646

MP Biomedicals Rare Chemical collection