N-(3-methoxyphenyl)guanidine hydrochloride

• ChemBase ID: 810387
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: Cl.N(C(=N)N)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=N)N.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-12-7-4-2-3-6(5-7)11-8(9)10;/h2-5H,1H3,(H4,9,10,11);1H
• InChIKey: KPHGAWMDLGVFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)guanidine hydrochloride
• IUPAC Traditional name: N-(3-methoxyphenyl)guanidine hydrochloride
• Synonyms: N-(3-METHOXY-PHENYL)-GUANIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 112677-52-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6244528
• LogD (pH = 7.4): -1.5243967
• Log P: 0.7895676
• Molar Refractivity: 58.655 cm^3
• Polarizability: 17.686163 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%